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control.template
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#########################################################################################
#
# input file control.in tight for Ti3INA3
#
#########################################################################################
#
# Physical model
#
xc pbe0
spin none #collinear for anion or cation #none for neutral
# default_initial_moment hund
# fixed_spin_moment 1.0 #for anion and cation
# relativistic atomic_zora scalar 1e-9 #use for relaxation
relativistic zora scalar 1.e-12
# override_relativity .true.
charge 0.0 # -1.0 #0.0 for neutral 1.0 for cation -1.0 for anion
#
# SCF convergence
#
occupation_type gaussian 0.003
mixer pulay
n_max_pulay {{n_max_pulay}}
charge_mix_param 0.4
#spin_mix_param 0.6
sc_accuracy_rho 1E-5
sc_accuracy_eev 1E-3
sc_accuracy_etot 1E-6
# sc_accuracy_forces 1E-4
sc_iter_limit 500
# restart restart_file
#
# Eigenvalue solution
#
KS_method scalapack_fast
empty_states {{empty_states}}
basis_threshold 1.e-5
# CUBE Ouput
output cube total_density
cube origin {{cube_origin}}
cube edge {{cube_edge}} {{voxel_size}} 0.0 0.0
cube edge {{cube_edge}} 0.0 {{voxel_size}} 0.0
cube edge {{cube_edge}} 0.0 0.0 {{voxel_size}}
cube filename tot_density.cube
{{cube_outputs}}
#
# For periodic boundary conditions
#
# k_grid 1 1 1
#
# Relaxation
#
# restart_relaxations .true.
# relax_geometry bfgs 1.e-2
# vdw_correction_hirshfeld
# output Hirshfeld-I
#
################################################################################
#
# FHI-aims code project
# VB, Fritz-Haber Institut, 2009
#
# Suggested "tight" defaults for O atom (to be pasted into control.in file)
#
################################################################################
species O
# global species definitions
nucleus 8
mass 15.9994
#
l_hartree 6
#
cut_pot 4.0 2.0 1.0
basis_dep_cutoff 1e-4
#
radial_base 36 7.0
radial_multiplier 2
angular_grids specified
division 0.1817 50
division 0.3417 110
division 0.4949 194
division 0.6251 302
division 0.8014 434
# division 0.8507 590
# division 0.8762 770
# division 0.9023 974
# division 1.2339 1202
# outer_grid 974
outer_grid 434
################################################################################
#
# Definition of "minimal" basis
#
################################################################################
# valence basis states
valence 2 s 2.
valence 2 p 4.
# ion occupancy
ion_occ 2 s 1.
ion_occ 2 p 3.
################################################################################
#
# Suggested additional basis functions. For production calculations,
# uncomment them one after another (the most important basis functions are
# listed first).
#
# Constructed for dimers: 1.0 A, 1.208 A, 1.5 A, 2.0 A, 3.0 A
#
################################################################################
# "First tier" - improvements: -699.05 meV to -159.38 meV
hydro 2 p 1.8
hydro 3 d 7.6
hydro 3 s 6.4
# "Second tier" - improvements: -49.91 meV to -5.39 meV
hydro 4 f 11.6
hydro 3 p 6.2
hydro 3 d 5.6
hydro 5 g 17.6
hydro 1 s 0.75
# "Third tier" - improvements: -2.83 meV to -0.50 meV
# ionic 2 p auto
# hydro 4 f 10.8
# hydro 4 d 4.7
# hydro 2 s 6.8
# "Fourth tier" - improvements: -0.40 meV to -0.12 meV
# hydro 3 p 5
# hydro 3 s 3.3
# hydro 5 g 15.6
# hydro 4 f 17.6
# hydro 4 d 14
# Further basis functions - -0.08 meV and below
# hydro 3 s 2.1
# hydro 4 d 11.6
# hydro 3 p 16
# hydro 2 s 17.2
###############################################################################\
#
#
# FHI-aims code project
# Volker Blum, Fritz Haber Institute Berlin, 2009
#
# Suggested "tight" defaults for Ti atom (to be pasted into control.in file)
#
###############################################################################\
#
species Ti
# global species definitions
nucleus 22
mass 47.867
#
l_hartree 6
#
cut_pot 4.0 2.0 1.0
basis_dep_cutoff 1e-4
#
radial_base 48 7.0
radial_multiplier 2
angular_grids specified
division 0.3263 50
division 0.7218 110
division 1.0925 194
division 1.3188 302
division 1.4940 434
# division 1.6583 590
# division 1.8821 770
# division 2.0961 974
# division 3.3854 1202
# outer_grid 974
outer_grid 434
#
#hirshfeld_param 220 32 4.0
#
###############################################################################\
#
#
# Definition of "minimal" basis
#
###############################################################################\
#
# valence basis states
valence 4 s 2.
valence 3 p 6.
valence 3 d 2.
# ion occupancy
ion_occ 4 s 1.
ion_occ 3 p 6.
ion_occ 3 d 1.
###############################################################################\
#
#
# Suggested additional basis functions. For production calculations,
# uncomment them one after another (the most important basis functions are
# listed first).
#
# Constructed for dimers: 1.6 A, 1.85 A, 2.5 A, 3.25 A, 4.25 A
#
###############################################################################\
#
# "First tier" - improvements: -396.25 meV to -19.41 meV
hydro 4 f 8
hydro 3 d 2.7
ionic 4 p auto
hydro 5 g 11.6
ionic 4 s auto
# "Second tier" - improvements: -16.30 meV to -2.03 meV
hydro 3 d 4.4
hydro 6 h 16
hydro 4 f 9.4
hydro 4 p 4.5
hydro 1 s 0.5
# "Third tier" - improvements: -6.28 meV to -0.37 meV
# hydro 4 d 6.4
# hydro 4 f 10
# hydro 5 g 12
# hydro 2 p 1.7
# hydro 6 h 16.4
# hydro 4 s 3.8
# Further basis functions: -0.45 meV and smaller improvements
# hydro 3 d 8.8
# hydro 5 p 18
# hydro 4 f 22.4
# hydro 5 f 7.2 # -0.16 meV
# hydro 3 d 2.1 # -0.11 meV
# hydro 5 g 7.4 # -0.09 meV