From 197177e6c5c32cf51fc5c6a71e649380b294facb Mon Sep 17 00:00:00 2001 From: Andrew Rosen Date: Tue, 21 May 2024 08:29:41 -0700 Subject: [PATCH] Add tests --- custodian/vasp/handlers.py | 39 +- tests/files/OUTCAR_auto_nbands | 1897 ++++++++++++++++++++++++++++++++ tests/files/vasp.auto_nbands | 19 + tests/vasp/test_handlers.py | 8 +- 4 files changed, 1942 insertions(+), 21 deletions(-) create mode 100644 tests/files/OUTCAR_auto_nbands create mode 100644 tests/files/vasp.auto_nbands diff --git a/custodian/vasp/handlers.py b/custodian/vasp/handlers.py index a89fe722..f9a2d8f5 100644 --- a/custodian/vasp/handlers.py +++ b/custodian/vasp/handlers.py @@ -456,21 +456,7 @@ def correct(self, directory="./"): if "too_few_bands" in self.errors: nbands = None - if "NBANDS" in vi["INCAR"]: - nbands = vi["INCAR"]["NBANDS"] - else: - with open(os.path.join(directory, "OUTCAR")) as file: - for line in file: - # Have to take the last NBANDS line since sometimes VASP - # updates it automatically even if the user specifies it. - # The last one is marked by NBANDS= (no space). - if "NBANDS=" in line: - try: - d = line.split("=") - nbands = int(d[-1].strip()) - break - except (IndexError, ValueError): - pass + nbands = vi["INCAR"]["NBANDS"] if "NBANDS" in vi["INCAR"] else self._get_nbands_from_outcar(directory) if nbands: new_nbands = max(int(1.1 * nbands), nbands + 1) # This handles the case when nbands is too low (< 8). actions.append({"dict": "INCAR", "action": {"_set": {"NBANDS": new_nbands}}}) @@ -677,11 +663,8 @@ def correct(self, directory="./"): ) self.error_count["algo_tet"] += 1 - if "auto_nbands" in self.errors and (nbands := vi["INCAR"].get("NBANDS")): - try: - nelect = load_outcar(os.path.join(directory, "OUTCAR")).nelect - except Exception: - nelect = None # dummy value + if "auto_nbands" in self.errors and not (nbands := self._get_nbands_from_outcar(directory)): + nelect = load_outcar(os.path.join(directory, "OUTCAR")).nelect if nelect and nbands > 2 * nelect: self.error_count["auto_nbands"] += 1 warnings.warn( @@ -693,6 +676,22 @@ def correct(self, directory="./"): VaspModder(vi=vi, directory=directory).apply_actions(actions) return {"errors": list(self.errors), "actions": actions} + @staticmethod + def _get_nbands_from_outcar(directory: str) -> int | None: + with open(os.path.join(directory, "OUTCAR")) as file: + nbands = None + for line in file: + # Have to take the last NBANDS line since sometimes VASP + # updates it automatically even if the user specifies it. + # The last one is marked by NBANDS= (no space). + if "NBANDS=" in line: + try: + d = line.split("=") + nbands = int(d[-1].strip()) + break + except (IndexError, ValueError): + pass + return nbands class LrfCommutatorHandler(ErrorHandler): """ diff --git a/tests/files/OUTCAR_auto_nbands b/tests/files/OUTCAR_auto_nbands new file mode 100644 index 00000000..0b55f4b6 --- /dev/null +++ b/tests/files/OUTCAR_auto_nbands @@ -0,0 +1,1897 @@ + vasp.6.2.1 16May21 (build Jul 28 2021 23:24:15) gamma-only + + executed on IFC19_CrayMPICH date 2023.05.07 11:48:40 + running 64 mpi-ranks, with 1 threads/rank + distrk: each k-point on 64 cores, 1 groups + distr: one band on NCORE= 1 cores, 64 groups + + +-------------------------------------------------------------------------------------------------------- + + + INCAR: + NBANDS = 4 + GGA = PE + LCHARG = .FALSE. + LWAVE = .FALSE. + + POTCAR: PAW_PBE O 08Apr2002 + POTCAR: PAW_PBE C 08Apr2002 + POTCAR: PAW_PBE O 08Apr2002 + VRHFIN =O: s2p4 + LEXCH = PE + EATOM = 432.3788 eV, 31.7789 Ry + + TITEL = PAW_PBE O 08Apr2002 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 1.200 partial core radius + POMASS = 16.000; ZVAL = 6.000 mass and valenz + RCORE = 1.520 outmost cutoff radius + RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) + ENMAX = 400.000; ENMIN = 300.000 eV + ICORE = 2 local potential + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 605.392 + DEXC = 0.000 + RMAX = 1.553 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 1.550 radius for radial grids + RDEPT = 1.329 core radius for aug-charge + + Atomic configuration + 4 entries + n l j E occ. + 1 0 0.50 -514.6923 2.0000 + 2 0 0.50 -23.9615 2.0000 + 2 1 0.50 -9.0305 4.0000 + 3 2 1.50 -9.5241 0.0000 + Description + l E TYP RCUT TYP RCUT + 0 -23.9615318 23 1.200 + 0 -9.5240782 23 1.200 + 1 -9.0304911 23 1.520 + 1 8.1634956 23 1.520 + 2 -9.5240782 7 1.500 + local pseudopotential read in + partial core-charges read in + partial kinetic energy density read in + kinetic energy density of atom read in + atomic valenz-charges read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 4 + number of lm-projection operators is LMMAX = 8 + + POTCAR: PAW_PBE C 08Apr2002 + VRHFIN =C: s2p2 + LEXCH = PE + EATOM = 147.1560 eV, 10.8157 Ry + + TITEL = PAW_PBE C 08Apr2002 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 1.200 partial core radius + POMASS = 12.011; ZVAL = 4.000 mass and valenz + RCORE = 1.500 outmost cutoff radius + RWIGS = 1.630; RWIGS = 0.863 wigner-seitz radius (au A) + ENMAX = 400.000; ENMIN = 300.000 eV + ICORE = 2 local potential + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 644.873 + DEXC = 0.000 + RMAX = 1.529 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 1.501 radius for radial grids + RDEPT = 1.300 core radius for aug-charge + + Atomic configuration + 4 entries + n l j E occ. + 1 0 0.50 -273.3789 2.0000 + 2 0 0.50 -13.7508 2.0000 + 2 1 0.50 -5.2854 2.0000 + 3 2 1.50 -5.4423 0.0000 + Description + l E TYP RCUT TYP RCUT + 0 -13.7508458 23 1.200 + 0 -8.2022199 23 1.200 + 1 -5.2854383 23 1.500 + 1 34.0145650 23 1.500 + 2 -5.4423304 7 1.500 + local pseudopotential read in + partial core-charges read in + partial kinetic energy density read in + atomic valenz-charges read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 4 + number of lm-projection operators is LMMAX = 8 + + PAW_PBE O 08Apr2002 : + energy of atom 1 EATOM= -432.3788 + kinetic energy error for atom= 0.1156 (will be added to EATOM!!) + PAW_PBE C 08Apr2002 : + energy of atom 2 EATOM= -147.1560 + kinetic energy error for atom= 0.0288 (will be added to EATOM!!) + + + POSCAR: O C + positions in cartesian coordinates + No initial velocities read in + exchange correlation table for LEXCH = 8 + RHO(1)= 0.500 N(1) = 2000 + RHO(2)= 100.500 N(2) = 4000 + + + +-------------------------------------------------------------------------------------------------------- + + + ion position nearest neighbor table + 1 0.500 0.500 0.527- 2 1.15 + 2 0.500 0.500 0.473- 1 1.15 + + LATTYP: Found a simple tetragonal cell. + ALAT = 20.0000000000 + C/A-ratio = 1.0575170000 + + Lattice vectors: + + A1 = ( 20.0000000000, 0.0000000000, 0.0000000000) + A2 = ( 0.0000000000, 20.0000000000, 0.0000000000) + A3 = ( 0.0000000000, 0.0000000000, 21.1503400000) + + +Analysis of symmetry for initial positions (statically): +===================================================================== + Subroutine PRICEL returns: + Original cell was already a primitive cell. + + + Routine SETGRP: Setting up the symmetry group for a + simple tetragonal supercell. + + + Subroutine GETGRP returns: Found 8 space group operations + (whereof 8 operations were pure point group operations) + out of a pool of 16 trial point group operations. + + +The static configuration has the point symmetry C_4v. + + +Analysis of symmetry for dynamics (positions and initial velocities): +===================================================================== + Subroutine PRICEL returns: + Original cell was already a primitive cell. + + + Routine SETGRP: Setting up the symmetry group for a + simple tetragonal supercell. + + + Subroutine GETGRP returns: Found 8 space group operations + (whereof 8 operations were pure point group operations) + out of a pool of 16 trial point group operations. + + +The dynamic configuration has the point symmetry C_4v. + + + Subroutine INISYM returns: Found 8 space group operations + (whereof 8 operations are pure point group operations), + and found 1 'primitive' translations + + +---------------------------------------------------------------------------------------- + + Primitive cell + + volume of cell : 8460.1360 + + direct lattice vectors reciprocal lattice vectors + 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 + 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 + 0.000000000 0.000000000 21.150340000 0.000000000 0.000000000 0.047280564 + + length of vectors + 20.000000000 20.000000000 21.150340000 0.050000000 0.050000000 0.047280564 + + position of ions in fractional coordinates (direct lattice) + 0.500000000 0.500000000 0.527141952 + 0.500000000 0.500000000 0.472858048 + + ion indices of the primitive-cell ions + primitive index ion index + 1 1 + 2 2 + +---------------------------------------------------------------------------------------- + + + + KPOINTS: KPOINTS created by Atomic Simulation Env + +Automatic generation of k-mesh. + Grid dimensions read from file: + generate k-points for: 1 1 1 + + Generating k-lattice: + + Cartesian coordinates Fractional coordinates (reciprocal lattice) + 0.050000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 + 0.000000000 0.050000000 0.000000000 0.000000000 1.000000000 0.000000000 + 0.000000000 0.000000000 0.047280564 0.000000000 0.000000000 1.000000000 + + Length of vectors + 0.050000000 0.050000000 0.047280564 + + Shift w.r.t. Gamma in fractional coordinates (k-lattice) + 0.000000000 0.000000000 0.000000000 + + + Subroutine IBZKPT returns following result: + =========================================== + + Found 1 irreducible k-points: + + Following reciprocal coordinates: + Coordinates Weight + 0.000000 0.000000 0.000000 1.000000 + + Following cartesian coordinates: + Coordinates Weight + 0.000000 0.000000 0.000000 1.000000 + + ----------------------------------------------------------------------------- +| | +| W W AA RRRRR N N II N N GGGG !!! | +| W W A A R R NN N II NN N G G !!! | +| W W A A R R N N N II N N N G !!! | +| W WW W AAAAAA RRRRR N N N II N N N G GGG ! | +| WW WW A A R R N NN II N NN G G | +| W W A A R R N N II N N GGGG !!! | +| | +| The number of bands has been changed from the values supplied in | +| the INCAR file. This is a result of running the parallel version. | +| The orbitals not found in the WAVECAR file will be initialized with | +| random numbers, which is usually adequate. For correlated | +| calculations, however, you should redo the groundstate calculation. | +| I found NBANDS = 4. Now, NBANDS = 64. | +| | + ----------------------------------------------------------------------------- + + + +-------------------------------------------------------------------------------------------------------- + + + + + Dimension of arrays: + k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 64 + number of dos NEDOS = 301 number of ions NIONS = 2 + non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 + total plane-waves NPLWV = ****** + max r-space proj IRMAX = 1 max aug-charges IRDMAX= 1790 + dimension x,y,z NGX = 98 NGY = 98 NGZ = 108 + dimension x,y,z NGXF= 196 NGYF= 196 NGZF= 216 + support grid NGXF= 196 NGYF= 196 NGZF= 216 + ions per type = 1 1 + NGX,Y,Z is equivalent to a cutoff of 8.15, 8.15, 8.49 a.u. + NGXF,Y,Z is equivalent to a cutoff of 16.29, 16.29, 16.98 a.u. + + SYSTEM = unknown system + POSCAR = O C + + Startparameter for this run: + NWRITE = 2 write-flag & timer + PREC = normal normal or accurate (medium, high low for compatibility) + ISTART = 0 job : 0-new 1-cont 2-samecut + ICHARG = 2 charge: 1-file 2-atom 10-const + ISPIN = 1 spin polarized calculation? + LNONCOLLINEAR = F non collinear calculations + LSORBIT = F spin-orbit coupling + INIWAV = 1 electr: 0-lowe 1-rand 2-diag + LASPH = F aspherical Exc in radial PAW + Electronic Relaxation 1 + ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 32.61 32.61 34.49*2*pi/ulx,y,z + ENINI = 400.0 initial cutoff + ENAUG = 644.9 eV augmentation charge cutoff + NELM = 60; NELMIN= 2; NELMDL= 0 # of ELM steps + EDIFF = 0.1E-03 stopping-criterion for ELM + LREAL = F real-space projection + NLSPLINE = F spline interpolate recip. space projectors + LCOMPAT= F compatible to vasp.4.4 + GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 + LMAXPAW = -100 max onsite density + LMAXMIX = 2 max onsite mixed and CHGCAR + VOSKOWN= 0 Vosko Wilk Nusair interpolation + ROPT = 0.00000 0.00000 + Ionic relaxation + EDIFFG = 0.1E-02 stopping-criterion for IOM + NSW = 0 number of steps for IOM + NBLOCK = 1; KBLOCK = 1 inner block; outer block + IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG + NFREE = 0 steps in history (QN), initial steepest desc. (CG) + ISIF = 2 stress and relaxation + IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb + ISYM = 2 0-nonsym 1-usesym 2-fastsym + LCORR = T Harris-Foulkes like correction to forces + + POTIM = 0.5000 time-step for ionic-motion + TEIN = 0.0 initial temperature + TEBEG = 0.0; TEEND = 0.0 temperature during run + SMASS = -3.00 Nose mass-parameter (am) + estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.914E-26a.u. + SCALEE = 1.0000 scale energy and forces + NPACO = 256; APACO = 16.0 distance and # of slots for P.C. + PSTRESS= 0.0 pullay stress + + Mass of Ions in am + POMASS = 16.00 12.01 + Ionic Valenz + ZVAL = 6.00 4.00 + Atomic Wigner-Seitz radii + RWIGS = -1.00 -1.00 + virtual crystal weights + VCA = 1.00 1.00 + NELECT = 10.0000 total number of electrons + NUPDOWN= -1.0000 fix difference up-down + + DOS related values: + EMIN = 10.00; EMAX =-10.00 energy-range for DOS + EFERMI = 0.00 + ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus + + Electronic relaxation 2 (details) + IALGO = 38 algorithm + LDIAG = T sub-space diagonalisation (order eigenvalues) + LSUBROT= F optimize rotation matrix (better conditioning) + TURBO = 0 0=normal 1=particle mesh + IRESTART = 0 0=no restart 2=restart with 2 vectors + NREBOOT = 0 no. of reboots + NMIN = 0 reboot dimension + EREF = 0.00 reference energy to select bands + IMIX = 4 mixing-type and parameters + AMIX = 0.40; BMIX = 1.00 + AMIX_MAG = 1.60; BMIX_MAG = 1.00 + AMIN = 0.10 + WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 + + Intra band minimization: + WEIMIN = 0.0000 energy-eigenvalue tresh-hold + EBREAK = 0.39E-06 absolut break condition + DEPER = 0.30 relativ break condition + + TIME = 0.40 timestep for ELM + + volume/ion in A,a.u. = 4230.07 28545.91 + Fermi-wavevector in a.u.,A,eV,Ry = 0.173094 0.327101 0.407652 0.029962 + Thomas-Fermi vector in A = 0.887146 + + Write flags + LWAVE = F write WAVECAR + LDOWNSAMPLE = F k-point downsampling of WAVECAR + LCHARG = F write CHGCAR + LVTOT = F write LOCPOT, total local potential + LVHAR = F write LOCPOT, Hartree potential only + LELF = F write electronic localiz. function (ELF) + LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes + + + Dipole corrections + LMONO = F monopole corrections only (constant potential shift) + LDIPOL = F correct potential (dipole corrections) + IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions + EPSILON= 1.0000000 bulk dielectric constant + + Exchange correlation treatment: + GGA = PE GGA type + LEXCH = 8 internal setting for exchange type + VOSKOWN= 0 Vosko Wilk Nusair interpolation + LHFCALC = F Hartree Fock is set to + LHFONE = F Hartree Fock one center treatment + AEXX = 0.0000 exact exchange contribution + + Linear response parameters + LEPSILON= F determine dielectric tensor + LRPA = F only Hartree local field effects (RPA) + LNABLA = F use nabla operator in PAW spheres + LVEL = F velocity operator in full k-point grid + LINTERFAST= F fast interpolation + KINTER = 0 interpolate to denser k-point grid + CSHIFT =0.1000 complex shift for real part using Kramers Kronig + OMEGAMAX= -1.0 maximum frequency + DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate + RTIME = -0.100 relaxation time in fs + (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) + DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time + + Orbital magnetization related: + ORBITALMAG= F switch on orbital magnetization + LCHIMAG = F perturbation theory with respect to B field + DQ = 0.001000 dq finite difference perturbation B field + LLRAUG = F two centre corrections for induced B field + + + +-------------------------------------------------------------------------------------------------------- + + + Static calculation + charge density and potential will be updated during run + non-spin polarized calculation + Variant of blocked Davidson + Davidson routine will perform the subspace rotation + perform sub-space diagonalisation + after iterative eigenvector-optimisation + modified Broyden-mixing scheme, WC = 100.0 + initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 + Hartree-type preconditioning will be used + using additional bands 59 + reciprocal scheme for non local part + use partial core corrections + calculate Harris-corrections to forces + (improved forces if not selfconsistent) + use gradient corrections + use of overlap-Matrix (Vanderbilt PP) + Methfessel and Paxton Order N= 1 SIGMA = 0.20 + + +-------------------------------------------------------------------------------------------------------- + + + energy-cutoff : 400.00 + volume of cell : 8460.14 + direct lattice vectors reciprocal lattice vectors + 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 + 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 + 0.000000000 0.000000000 21.150340000 0.000000000 0.000000000 0.047280564 + + length of vectors + 20.000000000 20.000000000 21.150340000 0.050000000 0.050000000 0.047280564 + + + + k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env + 0.00000000 0.00000000 0.00000000 1.000 + + k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env + 0.00000000 0.00000000 0.00000000 1.000 + + position of ions in fractional coordinates (direct lattice) + 0.50000000 0.50000000 0.52714195 + 0.50000000 0.50000000 0.47285805 + + position of ions in cartesian coordinates (Angst): + 10.00000000 10.00000000 11.14923152 + 10.00000000 10.00000000 10.00110848 + + + +-------------------------------------------------------------------------------------------------------- + + + use serial FFT for orbitals x direction half grid + k-point 1 : 0.0000 0.0000 0.0000 plane waves: 76893 + + maximum and minimum number of plane-waves per node : 76893 76893 + + maximum number of plane-waves: 76893 + maximum index in each direction: + IXMAX= 32 IYMAX= 32 IZMAX= 34 + IXMIN= 0 IYMIN= -32 IZMIN= -34 + + + serial 3D FFT for wavefunctions + parallel 3D FFT for charge: + minimum data exchange during FFTs selected (reduces bandwidth) + + + total amount of memory used by VASP MPI-rank0 104359. kBytes +======================================================================= + + base : 30000. kBytes + nonl-proj : 12308. kBytes + fftplans : 9629. kBytes + grid : 51188. kBytes + one-center: 3. kBytes + wavefun : 1231. kBytes + + INWAV: cpu time 0.0002: real time 0.0009 + Broyden mixing: mesh for mixing (old mesh) + NGX = 65 NGY = 65 NGZ = 69 + (NGX =196 NGY =196 NGZ =216) + gives a total of 291525 points + + initial charge density was supplied: + charge density of overlapping atoms calculated + number of electron 10.0000000 magnetization + keeping initial charge density in first step + + +-------------------------------------------------------------------------------------------------------- + + + Maximum index for augmentation-charges 0 (set IRDMAX) + + +-------------------------------------------------------------------------------------------------------- + + + First call to EWALD: gamma= 0.087 + Maximum number of real-space cells 3x 3x 3 + Maximum number of reciprocal cells 3x 3x 3 + + FEWALD: cpu time 0.0056: real time 0.0060 + + +--------------------------------------- Iteration 1( 1) --------------------------------------- + + + POTLOK: cpu time 0.3792: real time 0.3826 + SETDIJ: cpu time 0.0053: real time 0.0073 + EDDAV: cpu time 0.8430: real time 0.8683 + DOS: cpu time 0.0208: real time 0.0217 + -------------------------------------------- + LOOP: cpu time 1.2487: real time 1.2804 + + eigenvalue-minimisations : 192 + total energy-change (2. order) : 0.8891690E+02 (-0.1444229E+03) + number of electron 10.0000000 magnetization + augmentation part 10.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.05164900 + Ewald energy TEWEN = 200.95485879 + -Hartree energ DENC = -661.09589611 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 39.17815294 + PAW double counting = 455.07152327 -457.43959975 + entropy T*S EENTRO = 0.10185404 + eigenvalues EBANDS = -67.29606046 + atomic energy EATOM = 579.39041991 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = 88.91690162 eV + + energy without entropy = 88.81504759 energy(sigma->0) = 88.88295028 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 2) --------------------------------------- + + + EDDAV: cpu time 0.8283: real time 0.8490 + DOS: cpu time 0.0014: real time 0.0017 + -------------------------------------------- + LOOP: cpu time 0.8296: real time 0.8506 + + eigenvalue-minimisations : 256 + total energy-change (2. order) :-0.1029449E+03 (-0.1040332E+03) + number of electron 10.0000000 magnetization + augmentation part 10.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.05164900 + Ewald energy TEWEN = 200.95485879 + -Hartree energ DENC = -661.09589611 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 39.17815294 + PAW double counting = 455.07152327 -457.43959975 + entropy T*S EENTRO = 0.01159581 + eigenvalues EBANDS = -170.15066615 + atomic energy EATOM = 579.39041991 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -14.02796230 eV + + energy without entropy = -14.03955811 energy(sigma->0) = -14.03182757 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 3) --------------------------------------- + + + EDDAV: cpu time 0.3766: real time 0.3799 + DOS: cpu time 0.0014: real time 0.0027 + -------------------------------------------- + LOOP: cpu time 0.3780: real time 0.3826 + + eigenvalue-minimisations : 128 + total energy-change (2. order) :-0.1532777E+01 (-0.1532777E+01) + number of electron 10.0000000 magnetization + augmentation part 10.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.05164900 + Ewald energy TEWEN = 200.95485879 + -Hartree energ DENC = -661.09589611 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 39.17815294 + PAW double counting = 455.07152327 -457.43959975 + entropy T*S EENTRO = 0.01159581 + eigenvalues EBANDS = -171.68344302 + atomic energy EATOM = 579.39041991 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -15.56073916 eV + + energy without entropy = -15.57233497 energy(sigma->0) = -15.56460443 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 4) --------------------------------------- + + + EDDAV: cpu time 0.4880: real time 0.5065 + DOS: cpu time 0.0014: real time 0.0017 + -------------------------------------------- + LOOP: cpu time 0.4893: real time 0.5081 + + eigenvalue-minimisations : 192 + total energy-change (2. order) :-0.7705484E-02 (-0.7705484E-02) + number of electron 10.0000000 magnetization + augmentation part 10.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.05164900 + Ewald energy TEWEN = 200.95485879 + -Hartree energ DENC = -661.09589611 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 39.17815294 + PAW double counting = 455.07152327 -457.43959975 + entropy T*S EENTRO = 0.01159581 + eigenvalues EBANDS = -171.69114850 + atomic energy EATOM = 579.39041991 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -15.56844464 eV + + energy without entropy = -15.58004046 energy(sigma->0) = -15.57230991 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 5) --------------------------------------- + + + EDDAV: cpu time 0.3488: real time 0.3525 + DOS: cpu time 0.0013: real time 0.0017 + CHARGE: cpu time 0.8046: real time 0.8061 + MIXING: cpu time 0.0201: real time 0.0209 + -------------------------------------------- + LOOP: cpu time 1.1749: real time 1.1811 + + eigenvalue-minimisations : 128 + total energy-change (2. order) :-0.2751996E-05 (-0.2751666E-05) + number of electron 10.0000067 magnetization + augmentation part 0.7195390 magnetization + + Broyden mixing: + rms(total) = 0.68554E+00 rms(broyden)= 0.68415E+00 + rms(prec ) = 0.71533E+00 + weight for this iteration 100.00 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.05164900 + Ewald energy TEWEN = 200.95485879 + -Hartree energ DENC = -661.09589611 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 39.17815294 + PAW double counting = 455.07152327 -457.43959975 + entropy T*S EENTRO = 0.01159581 + eigenvalues EBANDS = -171.69115125 + atomic energy EATOM = 579.39041991 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -15.56844740 eV + + energy without entropy = -15.58004321 energy(sigma->0) = -15.57231267 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 6) --------------------------------------- + + + POTLOK: cpu time 0.3588: real time 0.4267 + SETDIJ: cpu time 0.0050: real time 0.0052 + EDDAV: cpu time 0.5039: real time 0.5044 + DOS: cpu time 0.0014: real time 0.0019 + CHARGE: cpu time 0.6767: real time 0.6769 + MIXING: cpu time 0.0456: real time 0.0467 + -------------------------------------------- + LOOP: cpu time 1.5914: real time 1.6618 + + eigenvalue-minimisations : 128 + total energy-change (2. order) : 0.6233247E+00 (-0.3566892E+00) + number of electron 10.0000056 magnetization + augmentation part 0.6399103 magnetization + + Broyden mixing: + rms(total) = 0.37122E+00 rms(broyden)= 0.37083E+00 + rms(prec ) = 0.38390E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.0674 + 1.0674 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.05164900 + Ewald energy TEWEN = 200.95485879 + -Hartree energ DENC = -674.86364029 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 39.98230232 + PAW double counting = 599.15960811 -601.68312504 + entropy T*S EENTRO = 0.01159581 + eigenvalues EBANDS = -157.94879129 + atomic energy EATOM = 579.39041991 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -14.94512269 eV + + energy without entropy = -14.95671850 energy(sigma->0) = -14.94898796 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 7) --------------------------------------- + + + POTLOK: cpu time 0.1988: real time 0.2173 + SETDIJ: cpu time 0.0048: real time 0.0051 + EDDAV: cpu time 0.5208: real time 0.5210 + DOS: cpu time 0.0013: real time 0.0017 + CHARGE: cpu time 0.5887: real time 0.5889 + MIXING: cpu time 0.0129: real time 0.0137 + -------------------------------------------- + LOOP: cpu time 1.3273: real time 1.3476 + + eigenvalue-minimisations : 192 + total energy-change (2. order) : 0.1269950E+00 (-0.7557794E-01) + number of electron 10.0000060 magnetization + augmentation part 0.6642273 magnetization + + Broyden mixing: + rms(total) = 0.19242E+00 rms(broyden)= 0.19240E+00 + rms(prec ) = 0.19886E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4608 + 0.7362 2.1853 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.05164900 + Ewald energy TEWEN = 200.95485879 + -Hartree energ DENC = -676.55933400 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 40.09990407 + PAW double counting = 696.74644585 -699.23110278 + entropy T*S EENTRO = 0.01159581 + eigenvalues EBANDS = -156.28256431 + atomic energy EATOM = 579.39041991 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -14.81812767 eV + + energy without entropy = -14.82972348 energy(sigma->0) = -14.82199294 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 8) --------------------------------------- + + + POTLOK: cpu time 0.1998: real time 0.2192 + SETDIJ: cpu time 0.0368: real time 0.0371 + EDDAV: cpu time 0.4682: real time 0.4683 + DOS: cpu time 0.0014: real time 0.0018 + CHARGE: cpu time 0.5884: real time 0.5887 + MIXING: cpu time 0.0094: real time 0.0095 + -------------------------------------------- + LOOP: cpu time 1.3040: real time 1.3246 + + eigenvalue-minimisations : 192 + total energy-change (2. order) : 0.3322144E-01 (-0.1856028E-01) + number of electron 10.0000058 magnetization + augmentation part 0.6491073 magnetization + + Broyden mixing: + rms(total) = 0.47039E-01 rms(broyden)= 0.46995E-01 + rms(prec ) = 0.48651E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.6079 + 2.5043 1.6077 0.7118 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.05164900 + Ewald energy TEWEN = 200.95485879 + -Hartree energ DENC = -681.43682731 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 40.39289719 + PAW double counting = 827.51451012 -830.00244261 + entropy T*S EENTRO = 0.01159581 + eigenvalues EBANDS = -151.66156713 + atomic energy EATOM = 579.39041991 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -14.78490623 eV + + energy without entropy = -14.79650204 energy(sigma->0) = -14.78877150 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 9) --------------------------------------- + + + POTLOK: cpu time 0.1996: real time 0.2175 + SETDIJ: cpu time 0.0047: real time 0.0048 + EDDAV: cpu time 0.4918: real time 0.4921 + DOS: cpu time 0.0013: real time 0.0019 + CHARGE: cpu time 0.5135: real time 0.5137 + MIXING: cpu time 0.0097: real time 0.0098 + -------------------------------------------- + LOOP: cpu time 1.2207: real time 1.2399 + + eigenvalue-minimisations : 192 + total energy-change (2. order) : 0.5153335E-03 (-0.7378098E-03) + number of electron 10.0000058 magnetization + augmentation part 0.6500426 magnetization + + Broyden mixing: + rms(total) = 0.60637E-02 rms(broyden)= 0.60566E-02 + rms(prec ) = 0.75398E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4603 + 0.7156 0.9999 2.4072 1.7185 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.05164900 + Ewald energy TEWEN = 200.95485879 + -Hartree energ DENC = -681.01454271 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 40.36433824 + PAW double counting = 857.26148479 -859.71636008 + entropy T*S EENTRO = 0.01159581 + eigenvalues EBANDS = -152.08783464 + atomic energy EATOM = 579.39041991 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -14.78439090 eV + + energy without entropy = -14.79598671 energy(sigma->0) = -14.78825617 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 10) --------------------------------------- + + + POTLOK: cpu time 0.1955: real time 0.2155 + SETDIJ: cpu time 0.0047: real time 0.0049 + EDDAV: cpu time 0.3417: real time 0.3419 + DOS: cpu time 0.0014: real time 0.0017 + CHARGE: cpu time 0.5002: real time 0.5004 + MIXING: cpu time 0.0105: real time 0.0106 + -------------------------------------------- + LOOP: cpu time 1.0540: real time 1.0750 + + eigenvalue-minimisations : 128 + total energy-change (2. order) :-0.8581683E-03 (-0.1960185E-04) + number of electron 10.0000058 magnetization + augmentation part 0.6505202 magnetization + + Broyden mixing: + rms(total) = 0.31736E-02 rms(broyden)= 0.31725E-02 + rms(prec ) = 0.47436E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.7242 + 0.7156 0.9986 2.7900 2.4673 1.6497 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.05164900 + Ewald energy TEWEN = 200.95485879 + -Hartree energ DENC = -681.03704349 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 40.36213556 + PAW double counting = 855.37653123 -857.82802656 + entropy T*S EENTRO = 0.01159581 + eigenvalues EBANDS = -152.06736930 + atomic energy EATOM = 579.39041991 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -14.78524907 eV + + energy without entropy = -14.79684488 energy(sigma->0) = -14.78911434 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 11) --------------------------------------- + + + POTLOK: cpu time 0.1974: real time 0.2144 + SETDIJ: cpu time 0.0047: real time 0.0048 + EDDAV: cpu time 0.3362: real time 0.3364 + DOS: cpu time 0.0013: real time 0.0016 + CHARGE: cpu time 0.5024: real time 0.5026 + MIXING: cpu time 0.0107: real time 0.0108 + -------------------------------------------- + LOOP: cpu time 1.0528: real time 1.0707 + + eigenvalue-minimisations : 128 + total energy-change (2. order) :-0.1783629E-02 (-0.3787546E-04) + number of electron 10.0000058 magnetization + augmentation part 0.6504583 magnetization + + Broyden mixing: + rms(total) = 0.10945E-02 rms(broyden)= 0.10943E-02 + rms(prec ) = 0.19731E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.7452 + 3.2385 2.4087 0.7155 0.9936 1.5574 1.5574 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.05164900 + Ewald energy TEWEN = 200.95485879 + -Hartree energ DENC = -681.38005512 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 40.37329377 + PAW double counting = 854.91254747 -857.35959116 + entropy T*S EENTRO = 0.01159581 + eigenvalues EBANDS = -151.74175116 + atomic energy EATOM = 579.39041991 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -14.78703270 eV + + energy without entropy = -14.79862851 energy(sigma->0) = -14.79089797 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 12) --------------------------------------- + + + POTLOK: cpu time 0.1933: real time 0.2165 + SETDIJ: cpu time 0.0047: real time 0.0049 + EDDAV: cpu time 0.4706: real time 0.4708 + DOS: cpu time 0.0014: real time 0.0019 + CHARGE: cpu time 0.4983: real time 0.4986 + MIXING: cpu time 0.0106: real time 0.0107 + -------------------------------------------- + LOOP: cpu time 1.1789: real time 1.2034 + + eigenvalue-minimisations : 192 + total energy-change (2. order) :-0.7937756E-03 (-0.7470187E-05) + number of electron 10.0000058 magnetization + augmentation part 0.6504051 magnetization + + Broyden mixing: + rms(total) = 0.66119E-03 rms(broyden)= 0.66115E-03 + rms(prec ) = 0.12097E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.9908 + 4.5751 2.6198 2.3704 1.6665 0.7155 0.9940 0.9940 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.05164900 + Ewald energy TEWEN = 200.95485879 + -Hartree energ DENC = -681.47402535 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 40.37469174 + PAW double counting = 854.93254961 -857.37992336 + entropy T*S EENTRO = 0.01159581 + eigenvalues EBANDS = -151.64964261 + atomic energy EATOM = 579.39041991 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -14.78782647 eV + + energy without entropy = -14.79942228 energy(sigma->0) = -14.79169174 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 13) --------------------------------------- + + + POTLOK: cpu time 0.1967: real time 0.2205 + SETDIJ: cpu time 0.0047: real time 0.0050 + EDDAV: cpu time 0.3377: real time 0.3379 + DOS: cpu time 0.0014: real time 0.0018 + CHARGE: cpu time 0.5032: real time 0.5035 + MIXING: cpu time 0.0148: real time 0.0149 + -------------------------------------------- + LOOP: cpu time 1.0585: real time 1.0837 + + eigenvalue-minimisations : 128 + total energy-change (2. order) :-0.5925918E-03 (-0.9033274E-05) + number of electron 10.0000058 magnetization + augmentation part 0.6503988 magnetization + + Broyden mixing: + rms(total) = 0.34856E-03 rms(broyden)= 0.34852E-03 + rms(prec ) = 0.62056E-03 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 2.1625 + 5.2431 3.0858 2.4690 2.1026 1.6893 0.7155 1.0071 0.9881 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.05164900 + Ewald energy TEWEN = 200.95485879 + -Hartree energ DENC = -681.54790070 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 40.37524480 + PAW double counting = 854.52898646 -856.97733443 + entropy T*S EENTRO = 0.01159581 + eigenvalues EBANDS = -151.57593869 + atomic energy EATOM = 579.39041991 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -14.78841906 eV + + energy without entropy = -14.80001487 energy(sigma->0) = -14.79228433 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 14) --------------------------------------- + + + POTLOK: cpu time 0.2034: real time 0.2222 + SETDIJ: cpu time 0.0047: real time 0.0049 + EDDAV: cpu time 0.4662: real time 0.4664 + DOS: cpu time 0.0014: real time 0.0018 + CHARGE: cpu time 0.4990: real time 0.4993 + MIXING: cpu time 0.0115: real time 0.0116 + -------------------------------------------- + LOOP: cpu time 1.1863: real time 1.2061 + + eigenvalue-minimisations : 192 + total energy-change (2. order) :-0.4399994E-03 (-0.3750491E-05) + number of electron 10.0000058 magnetization + augmentation part 0.6504056 magnetization + + Broyden mixing: + rms(total) = 0.26408E-03 rms(broyden)= 0.26398E-03 + rms(prec ) = 0.35228E-03 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 2.2550 + 6.4087 3.5923 2.5089 2.4029 1.6456 0.7155 0.9710 1.0251 1.0251 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.05164900 + Ewald energy TEWEN = 200.95485879 + -Hartree energ DENC = -681.57323550 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 40.37499717 + PAW double counting = 854.65185796 -857.10004549 + entropy T*S EENTRO = 0.01159581 + eigenvalues EBANDS = -151.55095671 + atomic energy EATOM = 579.39041991 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -14.78885906 eV + + energy without entropy = -14.80045487 energy(sigma->0) = -14.79272433 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 15) --------------------------------------- + + + POTLOK: cpu time 0.2030: real time 0.2211 + SETDIJ: cpu time 0.0047: real time 0.0049 + EDDAV: cpu time 0.4773: real time 0.4776 + DOS: cpu time 0.0014: real time 0.0017 + -------------------------------------------- + LOOP: cpu time 0.6864: real time 0.7053 + + eigenvalue-minimisations : 192 + total energy-change (2. order) :-0.9280577E-04 (-0.3721214E-06) + number of electron 10.0000058 magnetization + augmentation part 0.6504056 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.05164900 + Ewald energy TEWEN = 200.95485879 + -Hartree energ DENC = -681.56948670 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 40.37436338 + PAW double counting = 854.64987153 -857.09780669 + entropy T*S EENTRO = 0.01159581 + eigenvalues EBANDS = -151.55441689 + atomic energy EATOM = 579.39041991 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -14.78895187 eV + + energy without entropy = -14.80054768 energy(sigma->0) = -14.79281714 + + +-------------------------------------------------------------------------------------------------------- + + + + + average (electrostatic) potential at core + the test charge radii are 0.7215 0.6991 + (the norm of the test charge is 1.0000) + 1 -83.5655 2 -61.7493 + + + + E-fermi : -8.9002 XC(G=0): -0.1562 alpha+bet : -0.0207 + + Fermi energy: -8.9002031920 + + k-point 1 : 0.0000 0.0000 0.0000 + band No. band energies occupation + 1 -29.2057 2.00000 + 2 -14.0649 2.00000 + 3 -11.7190 2.00000 + 4 -11.7190 2.00000 + 5 -9.0686 2.00000 + 6 -2.2044 0.00000 + 7 -2.2044 0.00000 + 8 -0.1450 0.00000 + 9 0.1328 0.00000 + 10 0.2497 0.00000 + 11 0.2590 0.00000 + 12 0.2590 0.00000 + 13 0.2694 0.00000 + 14 0.2729 0.00000 + 15 0.5069 0.00000 + 16 0.5695 0.00000 + 17 0.5695 0.00000 + 18 0.5992 0.00000 + 19 0.6149 0.00000 + 20 0.6277 0.00000 + 21 0.6345 0.00000 + 22 0.6345 0.00000 + 23 0.6465 0.00000 + 24 0.6547 0.00000 + 25 0.6547 0.00000 + 26 0.6807 0.00000 + 27 0.9502 0.00000 + 28 0.9541 0.00000 + 29 0.9626 0.00000 + 30 0.9626 0.00000 + 31 0.9889 0.00000 + 32 0.9891 0.00000 + 33 1.0363 0.00000 + 34 1.0363 0.00000 + 35 1.1946 0.00000 + 36 1.2351 0.00000 + 37 1.3271 0.00000 + 38 1.3271 0.00000 + 39 1.3779 0.00000 + 40 1.4116 0.00000 + 41 1.5023 0.00000 + 42 1.5912 0.00000 + 43 1.5924 0.00000 + 44 1.5924 0.00000 + 45 1.6200 0.00000 + 46 1.6200 0.00000 + 47 1.6317 0.00000 + 48 1.6388 0.00000 + 49 1.6535 0.00000 + 50 1.6535 0.00000 + 51 1.7127 0.00000 + 52 1.7130 0.00000 + 53 1.7471 0.00000 + 54 1.7595 0.00000 + 55 1.7619 0.00000 + 56 1.7650 0.00000 + 57 1.7650 0.00000 + 58 1.7781 0.00000 + 59 1.7781 0.00000 + 60 1.7887 0.00000 + 61 1.7887 0.00000 + 62 1.7906 0.00000 + 63 1.7929 0.00000 + 64 1.8058 0.00000 + + +-------------------------------------------------------------------------------------------------------- + + + soft charge-density along one line, spin component 1 + 0 1 2 3 4 5 6 7 8 9 + total charge-density along one line + + pseudopotential strength for first ion, spin component: 1 + 14.237 -17.485 0.000 0.144 -0.000 -0.000 -0.182 0.000 +-17.485 21.507 -0.000 -0.183 0.000 0.000 0.232 -0.000 + 0.000 -0.000 -11.060 0.000 -0.000 13.798 -0.000 0.000 + 0.144 -0.183 0.000 -11.200 -0.000 -0.000 13.983 0.000 + -0.000 0.000 -0.000 -0.000 -11.060 0.000 0.000 13.798 + -0.000 0.000 13.798 -0.000 0.000 -17.162 0.000 -0.000 + -0.182 0.232 -0.000 13.983 0.000 0.000 -17.406 -0.000 + 0.000 -0.000 0.000 0.000 13.798 -0.000 -0.000 -17.162 + total augmentation occupancy for first ion, spin component: 1 + 3.009 0.567 0.000 -0.709 0.000 0.000 -0.301 0.000 + 0.567 0.208 0.000 -0.544 0.000 0.000 -0.150 0.000 + 0.000 0.000 1.965 0.000 0.000 0.222 0.000 0.000 + -0.709 -0.544 0.000 2.880 0.000 0.000 0.526 -0.000 + 0.000 0.000 0.000 0.000 1.965 -0.000 0.000 0.222 + 0.000 0.000 0.222 0.000 -0.000 0.025 0.000 0.000 + -0.301 -0.150 0.000 0.526 0.000 0.000 0.122 0.000 + 0.000 0.000 0.000 -0.000 0.222 0.000 0.000 0.025 + + +------------------------ aborting loop because EDIFF is reached ---------------------------------------- + + + CHARGE: cpu time 0.5442: real time 0.5442 + FORLOC: cpu time 0.0087: real time 0.0087 + FORNL : cpu time 0.0142: real time 0.0148 + STRESS: cpu time 0.5003: real time 0.5010 + FORCOR: cpu time 0.2129: real time 0.2140 + FORHAR: cpu time 0.0684: real time 0.0694 + MIXING: cpu time 0.2495: real time 0.2495 + OFIELD: cpu time 0.0002: real time 0.0003 + + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 0.05165 0.05165 0.05165 + Ewald -31.54223 -31.54223 264.03929 -0.00000 -0.00000 0.00000 + Hartree 193.37278 193.37278 294.82987 -0.00000 -0.00000 0.00000 + E(xc) -43.95191 -43.95191 -42.84377 -0.00000 0.00000 -0.00000 + Local -297.06104 -297.06104 -668.32332 0.00000 0.00000 -0.00000 + n-local -18.39879 -18.39879 -29.65471 -0.00000 0.00000 -0.00000 + augment 6.21562 6.21562 5.77410 0.00000 0.00000 -0.00000 + Kinetic 190.56111 190.56111 174.82344 0.00000 0.00000 -0.00000 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total -0.75282 -0.75282 -1.30346 -0.00000 0.00000 -0.00000 + in kB -0.14257 -0.14257 -0.24685 -0.00000 0.00000 -0.00000 + external pressure = -0.18 kB Pullay stress = 0.00 kB + + + VOLUME and BASIS-vectors are now : + ----------------------------------------------------------------------------- + energy-cutoff : 400.00 + volume of cell : 8460.14 + direct lattice vectors reciprocal lattice vectors + 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 + 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 + 0.000000000 0.000000000 21.150340000 0.000000000 0.000000000 0.047280564 + + length of vectors + 20.000000000 20.000000000 21.150340000 0.050000000 0.050000000 0.047280564 + + + FORCES acting on ions + electron-ion (+dipol) ewald-force non-local-force convergence-correction + ----------------------------------------------------------------------------------------------- + -.217E-05 0.228E-05 -.203E+03 0.638E-06 -.669E-06 0.262E+03 0.000E+00 0.000E+00 -.591E+02 0.330E-09 -.346E-09 0.673E-03 + 0.860E-06 -.902E-06 0.234E+03 -.638E-06 0.669E-06 -.262E+03 0.827E-24 -.165E-23 0.281E+02 0.362E-10 -.380E-10 0.134E-02 + ----------------------------------------------------------------------------------------------- + -.131E-05 0.138E-05 0.310E+02 -.604E-17 0.105E-16 0.000E+00 0.827E-24 -.165E-23 -.310E+02 0.366E-09 -.384E-09 0.201E-02 + + + POSITION TOTAL-FORCE (eV/Angst) + ----------------------------------------------------------------------------------- + 10.00000 10.00000 11.14923 -0.000000 0.000000 -0.498868 + 10.00000 10.00000 10.00111 0.000000 -0.000000 0.498868 + ----------------------------------------------------------------------------------- + total drift: -0.000001 0.000001 0.013361 + + +-------------------------------------------------------------------------------------------------------- + + + + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -14.78895187 eV + + energy without entropy= -14.80054768 energy(sigma->0) = -14.79281714 + + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 0.2124: real time 0.2181 + + +-------------------------------------------------------------------------------------------------------- + + + LOOP+: cpu time 17.6205: real time 17.9924 + 4ORBIT: cpu time 0.0000: real time 0.0000 + + total amount of memory used by VASP MPI-rank0 104359. kBytes +======================================================================= + + base : 30000. kBytes + nonl-proj : 12308. kBytes + fftplans : 9629. kBytes + grid : 51188. kBytes + one-center: 3. kBytes + wavefun : 1231. kBytes + + + + General timing and accounting informations for this job: + ======================================================== + + Total CPU time used (sec): 21.755 + User time (sec): 18.831 + System time (sec): 2.924 + Elapsed time (sec): 23.265 + + Maximum memory used (kb): 339028. + Average memory used (kb): N/A + + Minor page faults: 152694 + Major page faults: 17 + Voluntary context switches: 6544 + + PROFILE, used timers: 267 + ============================= + + index routine time calls level +---------------------------------------------------------------------------------------------- + 1 total_time 23.273873 1 1 + 2 crpa_reader 0.000109 1 2 + 3 m_bcast_d 0.004692 3 2 + 4 inisym 0.037095 1 2 + 5 posmap 0.000028 2 3 + 6 brgrid 0.002079 1 2 + 7 stufak 0.014135 1 2 + 8 m_sumb_d 0.002042 3 2 + 9 fft3d_mpi 0.021173 1 2 + 10 fftbas_plan_mpi 0.020661 1 3 + 11 dfftw_execute 0.002465 3 4 + 12 map_forward 0.017859 2 4 + 13 map_gather 0.006001 1 5 + 14 m_alltoallv_z 0.009892 1 5 + 15 map_scatter 0.001924 1 5 + 16 spher 0.079225 1 2 + 17 phase 0.013565 2 2 + 18 m_bcast_z 0.180118 64 2 + 19 setdij_ 0.001121 2 2 + 20 m_sumb_d 0.000482 2 3 + 21 vectorpot 0.000045 1 2 + 22 w1_copy 0.000252 1 2 + 23 fftwav_mpi 0.114649 1 2 + 24 fftwav 0.114630 1 3 + 25 fft3d 0.066222 1 4 + 26 fftext_mpi 0.020072 1 2 + 27 fft3d_mpi 0.019193 1 3 + 28 fft3d 0.019173 1 4 + 29 proj 0.008002 1 2 + 30 proj1 0.007967 1 3 + 31 crexp_mul_wave 0.004920 2 4 + 32 orthch 0.059603 1 2 + 33 overl 0.000018 1 3 + 34 redis_proj 0.009820 3 3 + 35 m_alltoall_d 0.009768 3 4 + 36 redis_pw 0.015443 2 3 + 37 m_alltoall_d 0.014473 2 4 + 38 orth1 0.029236 1 3 + 39 m_sumb_d 0.001390 1 3 + 40 choleski 0.000563 1 3 + 41 lincom 0.002729 1 3 + 42 redis_pw_over_bands 0.000004 1 2 + 43 fewald 0.005951 1 2 + 44 rsp 0.000486 1 3 + 45 rcp 0.000047 1 3 + 46 m_sumb_d 0.000090 5 3 + 47 elmin 16.139784 1 2 + 48 potlok 2.411917 11 3 + 49 fft3d_mpi 1.381873 143 4 + 50 fftbas_plan_mpi 1.098077 143 5 + 51 dfftw_execute 0.394691 429 6 + 52 map_forward 0.373326 154 6 + 53 map_gather 0.036617 88 7 + 54 m_alltoallv_z 0.178334 88 7 + 55 map_scatter 0.154516 88 7 + 56 map_backward 0.285540 132 6 + 57 map_gather 0.077622 66 7 + 58 m_alltoallv_z 0.162431 66 7 + 59 map_scatter 0.042514 66 7 + 60 ggaall_grid 0.560915 11 4 + 61 m_sumb_d 0.003736 55 4 + 62 pothar 0.014436 11 4 + 63 m_sumb_d 0.000435 11 5 + 64 m_bcast_d 0.124321 11 4 + 65 potlok_metagga 0.000038 11 3 + 66 vectorpot 0.000035 11 3 + 67 setdij_ 0.034105 11 3 + 68 m_sumb_d 0.032820 11 4 + 69 set_dd_magatom 0.000040 11 3 + 70 set_dd_paw 0.048583 11 3 + 71 set_rsgf_all 0.000046 11 4 + 72 m_sumb_d 0.046436 77 4 + 73 eddav 7.267702 15 3 + 74 phase 0.000055 15 4 + 75 redis_proj 0.241482 205 4 + 76 m_alltoall_d 0.237691 205 5 + 77 redis_pw 0.599930 165 4 + 78 m_alltoall_d 0.518912 165 5 + 79 newband 0.855279 70 4 + 80 w1_copy 0.033210 30 5 + 81 redis_pw 0.058439 15 5 + 82 m_alltoall_d 0.051157 15 6 + 83 redis_proj 0.003777 15 5 + 84 m_alltoall_d 0.003464 15 6 + 85 fftwav_mpi 0.676612 15 5 + 86 fftwav 0.676441 15 6 + 87 fft3d 0.470005 15 7 + 88 eccp 0.072546 15 5 + 89 truncate_high_frequency_w1 0.000052 15 5 + 90 setup_precond 0.008225 15 5 + 91 m_sumb_d 0.116573 180 4 + 92 hamiltmu 2.375848 55 4 + 93 vhamil 0.607839 55 5 + 94 overl1 0.001516 55 5 + 95 vnlac0 0.459876 55 5 + 96 gemm 0.375312 110 6 + 97 work_mul_crexp 0.080297 110 6 + 98 kinhamil 1.186245 55 5 + 99 fftext_mpi 1.161738 55 6 + 100 fft3d_mpi 1.110054 55 7 + 101 fft3d 1.109119 55 8 + 102 overl 0.002025 95 4 + 103 truncate_high_frequency_w1 0.000213 55 4 + 104 w1_copy 0.128014 135 4 + 105 orth1 0.355469 150 4 + 106 m_bcast_d 0.042199 165 4 + 107 apply_precond 0.017797 40 4 + 108 w1_projall 0.225007 40 4 + 109 proj1 0.224268 40 5 + 110 crexp_mul_wave 0.055977 80 6 + 111 fftwav_mpi 1.100892 40 4 + 112 fftwav 1.100406 40 5 + 113 fft3d 0.900730 40 6 + 114 m_sumb_d 0.020406 47 3 + 115 densta 0.014717 15 3 + 116 m_sumb_d 0.010095 527 4 + 117 set_charge 5.662301 10 3 + 118 soft_charge 1.176087 10 4 + 119 fftwav_mpi 0.212096 10 5 + 120 fftwav 0.211972 10 6 + 121 fft3d 0.188240 10 7 + 122 pw_charge 0.036629 10 5 + 123 m_sumb_d 0.273438 10 5 + 124 fft_gq 0.367095 10 5 + 125 fft3d_mpi 0.355057 10 6 + 126 fftbas_plan_mpi 0.114450 10 7 + 127 dfftw_execute 0.062043 30 8 + 128 map_backward 0.050020 20 8 + 129 map_gather 0.039693 20 9 + 130 m_alltoallv_z 0.007941 20 9 + 131 map_scatter 0.001592 20 9 + 132 m_sumb_d 0.394856 10 4 + 133 depsum 0.317341 10 4 + 134 m_sumb_d 0.317014 10 5 + 135 augmentation_charge 0.110871 10 4 + 136 fft3d_mpi 0.093303 10 5 + 137 fftbas_plan_mpi 0.088631 10 6 + 138 dfftw_execute 0.023091 30 7 + 139 map_backward 0.062375 20 7 + 140 map_gather 0.012399 10 8 + 141 m_alltoallv_z 0.043057 10 8 + 142 map_scatter 0.006458 10 8 + 143 brmix 0.155488 10 3 + 144 m_sumb_d 0.007560 60 4 + 145 brpre 0.002425 10 4 + 146 setg0 0.052968 11 4 + 147 broyd 0.024456 10 4 + 148 m_sumb_d 0.004232 109 5 + 149 brsav 0.003845 96 5 + 150 brget 0.004907 309 5 + 151 rotate_active_occupied_orbital 0.000014 1 2 + 152 force_and_stress 1.614315 1 2 + 153 set_charge 0.544033 1 3 + 154 soft_charge 0.096499 1 4 + 155 fftwav_mpi 0.021803 1 5 + 156 fftwav 0.021790 1 6 + 157 fft3d 0.019385 1 7 + 158 pw_charge 0.004058 1 5 + 159 m_sumb_d 0.028911 1 5 + 160 fft_gq 0.035524 1 5 + 161 fft3d_mpi 0.034322 1 6 + 162 fftbas_plan_mpi 0.010297 1 7 + 163 dfftw_execute 0.006102 3 8 + 164 map_backward 0.003958 2 8 + 165 map_gather 0.003110 2 9 + 166 m_alltoallv_z 0.000614 2 9 + 167 map_scatter 0.000159 2 9 + 168 m_sumb_d 0.076734 1 4 + 169 depsum 0.022201 1 4 + 170 m_sumb_d 0.022176 1 5 + 171 augmentation_charge 0.007618 1 4 + 172 fft3d_mpi 0.005776 1 5 + 173 fftbas_plan_mpi 0.005319 1 6 + 174 dfftw_execute 0.002243 3 7 + 175 map_backward 0.002761 2 7 + 176 map_gather 0.001285 1 8 + 177 m_alltoallv_z 0.000786 1 8 + 178 map_scatter 0.000643 1 8 + 179 forloc 0.008712 1 3 + 180 m_sumb_d 0.000049 1 4 + 181 fornl 0.012430 1 3 + 182 phase 0.000007 1 4 + 183 m_sumb_d 0.000053 2 4 + 184 fordep 0.001398 1 3 + 185 setdij_ 0.001325 6 4 + 186 m_sumb_d 0.000902 6 5 + 187 setdij_ 0.003176 20 3 + 188 m_sumb_d 0.001749 20 4 + 189 set_dd_magatom 0.000003 1 3 + 190 set_dd_paw 0.004119 1 3 + 191 set_rsgf_all 0.000004 1 4 + 192 m_sumb_d 0.003980 7 4 + 193 strkin 0.000783 1 3 + 194 m_sumb_d 0.000306 1 4 + 195 strelo 0.007342 1 3 + 196 m_sumb_d 0.000831 2 4 + 197 strenl 0.488810 1 3 + 198 spher 0.433691 19 4 + 199 phase 0.000050 9 4 + 200 proj1 0.027401 9 4 + 201 crexp_mul_wave 0.008296 18 5 + 202 m_sumb_d 0.027034 1 4 + 203 fft3d_mpi 0.068279 11 3 + 204 fftbas_plan_mpi 0.062688 11 4 + 205 dfftw_execute 0.026563 33 5 + 206 map_forward 0.015485 10 5 + 207 map_gather 0.002646 5 6 + 208 m_alltoallv_z 0.004354 5 6 + 209 map_scatter 0.008183 5 6 + 210 map_backward 0.017308 12 5 + 211 map_gather 0.007010 6 6 + 212 m_alltoallv_z 0.006022 6 6 + 213 map_scatter 0.004004 6 6 + 214 ggaall_grid 0.104728 1 3 + 215 m_sumb_d 0.000104 5 3 + 216 forhar 0.018384 2 3 + 217 m_sumb_d 0.004132 2 4 + 218 strehar 0.007614 1 3 + 219 m_sumb_d 0.000122 1 4 + 220 chggra 0.056880 1 3 + 221 fft3d_mpi 0.018082 3 4 + 222 fftbas_plan_mpi 0.016687 3 5 + 223 dfftw_execute 0.007094 9 6 + 224 map_backward 0.002557 2 6 + 225 map_gather 0.001121 1 7 + 226 m_alltoallv_z 0.000737 1 7 + 227 map_scatter 0.000643 1 7 + 228 map_forward 0.006138 4 6 + 229 map_gather 0.001038 2 7 + 230 m_alltoallv_z 0.001759 2 7 + 231 map_scatter 0.003249 2 7 + 232 m_sumb_d 0.000044 2 4 + 233 pothar 0.001358 1 4 + 234 m_sumb_d 0.000043 1 5 + 235 brmix 0.249486 1 3 + 236 m_sumb_d 0.000200 6 4 + 237 brpre 0.000154 1 4 + 238 setg0 0.005455 1 4 + 239 broyd 0.240590 1 4 + 240 m_sumb_d 0.236501 17 5 + 241 brsav 0.001122 16 5 + 242 brget 0.000874 59 5 + 243 m_bcast_d 0.000162 2 3 + 244 potlok 0.200822 1 2 + 245 fft3d_mpi 0.114717 13 3 + 246 fftbas_plan_mpi 0.089166 13 4 + 247 dfftw_execute 0.035791 39 5 + 248 map_forward 0.033693 14 5 + 249 map_gather 0.003138 8 6 + 250 m_alltoallv_z 0.008748 8 6 + 251 map_scatter 0.021446 8 6 + 252 map_backward 0.015808 12 5 + 253 map_gather 0.006945 6 6 + 254 m_alltoallv_z 0.004766 6 6 + 255 map_scatter 0.003820 6 6 + 256 ggaall_grid 0.055648 1 3 + 257 m_sumb_d 0.000105 5 3 + 258 pothar 0.001451 1 3 + 259 m_sumb_d 0.000175 1 4 + 260 m_bcast_d 0.005398 1 3 + 261 potlok_metagga 0.000003 1 2 + 262 set_dd_magatom 0.000003 1 2 + 263 set_dd_paw 0.004659 1 2 + 264 set_rsgf_all 0.000003 1 3 + 265 m_sumb_d 0.004471 7 3 + 266 densta 0.000961 1 2 + 267 m_sumb_d 0.000666 36 3 + + Flat profile + ============ + + routine name CPU calls + --------------------------------------------------------------- + total_time 4.749380 1 + set_charge 4.004127 11 + fft3d 2.772873 123 + m_sumb_d 1.640895 1244 + eddav 1.206919 15 + m_alltoall_d 0.835465 405 + ggaall_grid 0.721291 13 + vhamil 0.607839 55 + fft3d_mpi 0.587558 249 + dfftw_execute 0.560083 579 + elmin 0.524452 1 + spher 0.512916 20 + fftwav 0.480657 67 + m_alltoallv_z 0.429441 216 + orth1 0.384705 151 + gemm 0.375312 110 + potlok 0.350139 12 + soft_charge 0.293032 11 + map_scatter 0.249152 216 + map_gather 0.198626 216 + proj1 0.190443 50 + m_bcast_z 0.180118 64 + m_bcast_d 0.176772 182 + w1_copy 0.161475 166 + hamiltmu 0.120372 55 + redis_pw 0.089271 182 + work_mul_crexp 0.080297 110 + eccp 0.072546 15 + brmix 0.071167 11 + crexp_mul_wave 0.069193 100 + fftbas_plan_mpi 0.059069 193 + setg0 0.058423 12 + fftext_mpi 0.052563 56 + pw_charge 0.040687 11 + force_and_stress 0.037872 1 + chggra 0.037396 1 + inisym 0.037067 1 + kinhamil 0.024507 55 + augmentation_charge 0.019410 11 + apply_precond 0.017797 40 + pothar 0.016592 13 + forhar 0.014252 2 + stufak 0.014135 1 + phase 0.013677 27 + broyd 0.013564 11 + fft_gq 0.013240 11 + fornl 0.012370 1 + forloc 0.008663 1 + setup_precond 0.008225 15 + strehar 0.007492 1 + strelo 0.006511 1 + brget 0.005781 368 + fewald 0.005328 1 + brsav 0.004967 112 + map_backward 0.004952 202 + densta 0.004918 16 + map_forward 0.004654 184 + vnlac0 0.004267 55 + redis_proj 0.004155 223 + setdij_ 0.003773 39 + lincom 0.002729 1 + brpre 0.002579 11 + set_dd_paw 0.002420 13 + newband 0.002417 70 + brgrid 0.002079 1 + overl 0.002043 96 + overl1 0.001516 55 + fftwav_mpi 0.000814 67 + w1_projall 0.000739 40 + strenl 0.000634 1 + choleski 0.000563 1 + rsp 0.000486 1 + strkin 0.000477 1 + orthch 0.000404 1 + depsum 0.000352 11 + truncate_high_frequency_w1 0.000266 70 + crpa_reader 0.000109 1 + vectorpot 0.000080 12 + fordep 0.000073 1 + set_rsgf_all 0.000053 13 + rcp 0.000047 1 + set_dd_magatom 0.000046 13 + potlok_metagga 0.000041 12 + proj 0.000035 1 + posmap 0.000028 2 + rotate_active_occupied_orbital 0.000014 1 + redis_pw_over_bands 0.000004 1 + --------------------------------------------------------------- + summed up times 23.2738730907440 + + Accumulative profile + ==================== + + routine name CPU calls + --------------------------------------------------------------- + total_time 23.273873 1 + elmin 16.139784 1 + eddav 7.267702 15 + set_charge 6.206334 11 + fft3d_mpi 3.221828 249 + fft3d 2.772873 123 + potlok 2.612739 12 + hamiltmu 2.375848 55 + fftwav_mpi 2.126052 67 + fftwav 2.125238 67 + m_sumb_d 1.640895 1244 + force_and_stress 1.614315 1 + fftbas_plan_mpi 1.505978 193 + soft_charge 1.272586 11 + kinhamil 1.186245 55 + fftext_mpi 1.181810 56 + newband 0.855279 70 + m_alltoall_d 0.835465 405 + ggaall_grid 0.721291 13 + redis_pw 0.673812 182 + vhamil 0.607839 55 + dfftw_execute 0.560083 579 + spher 0.512916 20 + strenl 0.488810 1 + vnlac0 0.459876 55 + map_forward 0.446500 184 + map_backward 0.440326 202 + m_alltoallv_z 0.429441 216 + brmix 0.404974 11 + fft_gq 0.402619 11 + orth1 0.384705 151 + gemm 0.375312 110 + depsum 0.339542 11 + broyd 0.265046 11 + proj1 0.259636 50 + redis_proj 0.255079 223 + map_scatter 0.249152 216 + w1_projall 0.225007 40 + map_gather 0.198626 216 + m_bcast_z 0.180118 64 + m_bcast_d 0.176772 182 + w1_copy 0.161475 166 + augmentation_charge 0.118489 11 + work_mul_crexp 0.080297 110 + eccp 0.072546 15 + crexp_mul_wave 0.069193 100 + orthch 0.059603 1 + setg0 0.058423 12 + set_dd_paw 0.057360 13 + chggra 0.056880 1 + pw_charge 0.040687 11 + setdij_ 0.039727 39 + inisym 0.037095 1 + forhar 0.018384 2 + apply_precond 0.017797 40 + pothar 0.017245 13 + densta 0.015678 16 + stufak 0.014135 1 + phase 0.013677 27 + fornl 0.012430 1 + forloc 0.008712 1 + setup_precond 0.008225 15 + proj 0.008002 1 + strehar 0.007614 1 + strelo 0.007342 1 + fewald 0.005951 1 + brget 0.005781 368 + brsav 0.004967 112 + lincom 0.002729 1 + brpre 0.002579 11 + brgrid 0.002079 1 + overl 0.002043 96 + overl1 0.001516 55 + fordep 0.001398 1 + strkin 0.000783 1 + choleski 0.000563 1 + rsp 0.000486 1 + truncate_high_frequency_w1 0.000266 70 + crpa_reader 0.000109 1 + vectorpot 0.000080 12 + set_rsgf_all 0.000053 13 + rcp 0.000047 1 + set_dd_magatom 0.000046 13 + potlok_metagga 0.000041 12 + posmap 0.000028 2 + rotate_active_occupied_orbital 0.000014 1 + redis_pw_over_bands 0.000004 1 + --------------------------------------------------------------- + +Profiling took 0.026576 0.023892 0.006190 0.005128 seconds +Profiling took 0.029587 seconds diff --git a/tests/files/vasp.auto_nbands b/tests/files/vasp.auto_nbands new file mode 100644 index 00000000..0b5f15c5 --- /dev/null +++ b/tests/files/vasp.auto_nbands @@ -0,0 +1,19 @@ +--- + +| | +| W W AA RRRRR N N II N N GGGG !!! | +| W W A A R R NN N II NN N G G !!! | +| W W A A R R N N N II N N N G !!! | +| W WW W AAAAAA RRRRR N N N II N N N G GGG ! | +| WW WW A A R R N NN II N NN G G | +| W W A A R R N N II N N GGGG !!! | +| | +| The number of bands has been changed from the values supplied in | +| the INCAR file. This is a result of running the parallel version. | +| The orbitals not found in the WAVECAR file will be initialized with | +| random numbers, which is usually adequate. For correlated | +| calculations, however, you should redo the groundstate calculation. | +| I found NBANDS = 4. Now, NBANDS = 64. | +| | + +--- diff --git a/tests/vasp/test_handlers.py b/tests/vasp/test_handlers.py index 942d6733..5de64407 100644 --- a/tests/vasp/test_handlers.py +++ b/tests/vasp/test_handlers.py @@ -594,7 +594,13 @@ def test_eddiag(self) -> None: {"action": {"_set": {"ALGO": "exact"}}, "dict": "INCAR"}, ] - + def test_auto_nbands(self) -> None: + shutil.copy("OUTCAR_auto_nbands", "OUTCAR") + handler = VaspErrorHandler("vasp.auto_nbands") + handler.check() + dct = handler.correct() + assert "auto_nbands" in dct["errors"] + class AliasingErrorHandlerTest(PymatgenTest): def setUp(self) -> None: copy_tmp_files(self.tmp_path, *glob("aliasing/*", root_dir=TEST_FILES))