Commit 3c4e220e authored by Lauri Himanen's avatar Lauri Himanen
Browse files

Added test files for different system types.

parent b5d09a32
Pipeline #67425 failed with stages
in 13 minutes and 1 second
......@@ -528,8 +528,8 @@ class StructureBulk(Structure):
calculation.lattice_parameters = structure.get_lattice_parameters(cell_normalized)
def mass_density(self, calculation: Calculation, repr_system: ase.Atoms) -> None:
orig_volume = repr_system.get_volume() * (1e-10)**3
mass = structure.get_summed_atomic_mass(repr_system.get_atomic_numbers())
orig_volume = repr_system.get_volume() * (1e-10)**3
calculation.mass_density = float(mass / orig_volume)
def material_name(self, material: Material, symbols: list, numbers: list) -> None:
......
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##################################################################################
# 11.01.2013
# tight , H Tier 2, C Tier 2
##################################################################################
##################################################################################
# SCF Input
##################################################################################
# Functional
xc pbe
vdw_correction_hirshfeld .true.
# Convergence
sc_accuracy_rho 1.E-6
sc_accuracy_eev 1.E-4
sc_accuracy_etot 1.E-6
sc_accuracy_forces 5.E-3
#
sc_iter_limit 400
# relax geometry
relax_geometry trm 8.E-3
restart_relaxations .true.
################################################################################
#
# FHI-aims code project
# Volker Blum, Fritz Haber Institute Berlin, 2009
#
# Suggested "tight" defaults for C atom (to be pasted into control.in file)
#
################################################################################
species C
# global species definitions
nucleus 6
mass 12.0107
#
l_hartree 6
#
cut_pot 4.0 2.0 1.0
basis_dep_cutoff 1e-4
#
radial_base 34 7.0
radial_multiplier 2
angular_grids specified
division 0.2187 50
division 0.4416 110
division 0.6335 194
division 0.7727 302
division 0.8772 434
# division 0.9334 590
# division 0.9924 770
# division 1.0230 974
# division 1.5020 1202
# outer_grid 974
outer_grid 434
################################################################################
#
# Definition of "minimal" basis
#
################################################################################
# valence basis states
valence 2 s 2.
valence 2 p 2.
# ion occupancy
ion_occ 2 s 1.
ion_occ 2 p 1.
################################################################################
#
# Suggested additional basis functions. For production calculations,
# uncomment them one after another (the most important basis functions are
# listed first).
#
# Constructed for dimers: 1.0 A, 1.25 A, 1.5 A, 2.0 A, 3.0 A
#
################################################################################
# "First tier" - improvements: -1214.57 meV to -155.61 meV
hydro 2 p 1.7
hydro 3 d 6
hydro 2 s 4.9
# "Second tier" - improvements: -67.75 meV to -5.23 meV
hydro 4 f 9.8
hydro 3 p 5.2
hydro 3 s 4.3
hydro 5 g 14.4
hydro 3 d 6.2
# "Third tier" - improvements: -2.43 meV to -0.60 meV
# hydro 2 p 5.6
# hydro 2 s 1.4
# hydro 3 d 4.9
# hydro 4 f 11.2
# "Fourth tier" - improvements: -0.39 meV to -0.18 meV
# hydro 2 p 2.1
# hydro 5 g 16.4
# hydro 4 d 13.2
# hydro 3 s 13.6
# hydro 4 f 17.6
# Further basis functions - improvements: -0.08 meV and below
# hydro 3 s 2
# hydro 3 p 6
# hydro 4 d 20
################################################################################
#
# FHI-aims code project
# Volker Blum, Fritz Haber Institute Berlin, 2009
#
# Suggested "tight" defaults for H atom (to be pasted into control.in file)
#
################################################################################
species H
# global species definitions
nucleus 1
mass 1.00794
#
l_hartree 6
#
cut_pot 4.0 2.0 1.0
basis_dep_cutoff 1e-4
#
radial_base 24 7.0
radial_multiplier 2
angular_grids specified
division 0.1930 50
division 0.3175 110
division 0.4293 194
division 0.5066 302
division 0.5626 434
# division 0.5922 590
# division 0.6227 974
# division 0.6868 1202
# outer_grid 770
outer_grid 434
################################################################################
#
# Definition of "minimal" basis
#
################################################################################
# valence basis states
valence 1 s 1.
# ion occupancy
ion_occ 1 s 0.5
################################################################################
#
# Suggested additional basis functions. For production calculations,
# uncomment them one after another (the most important basis functions are
# listed first).
#
# Basis constructed for dimers: 0.5 A, 0.7 A, 1.0 A, 1.5 A, 2.5 A
#
################################################################################
# "First tier" - improvements: -1014.90 meV to -62.69 meV
hydro 2 s 2.1
hydro 2 p 3.5
# "Second tier" - improvements: -12.89 meV to -1.83 meV
hydro 1 s 0.85
hydro 2 p 3.7
hydro 2 s 1.2
hydro 3 d 7
# "Third tier" - improvements: -0.25 meV to -0.12 meV
# hydro 4 f 11.2
# hydro 3 p 4.8
# hydro 4 d 9
# hydro 3 s 3.2
# This is the geometry file from relaxed coordinates
atom -0.71243027 1.23396634 0.00000000 C
constrain_relaxation z
atom -1.42486516 0.00000000 0.00000000 C
constrain_relaxation z
atom -0.71243027 -1.23396634 0.00000000 C
constrain_relaxation z
atom 0.71243027 -1.23396634 0.00000000 C
constrain_relaxation z
atom 1.42486516 0.00000000 0.00000000 C
constrain_relaxation z
atom 0.71243027 1.23396634 0.00000000 C
constrain_relaxation z
atom -1.42424233 2.46686049 0.00000000 C
constrain_relaxation z
atom -2.84848846 0.00000000 0.00000000 C
constrain_relaxation z
atom -1.42424233 -2.46686049 0.00000000 C
constrain_relaxation z
atom 1.42424233 -2.46686049 0.00000000 C
constrain_relaxation z
atom 2.84848846 0.00000000 0.00000000 C
constrain_relaxation z
atom 1.42424233 2.46686049 0.00000000 C
constrain_relaxation z
atom -2.84580245 2.43648439 0.00000000 C
constrain_relaxation z
atom -3.38895815 3.38280060 0.00000000 H
constrain_relaxation z
atom -3.53296333 -1.24629587 0.00000000 C
constrain_relaxation z
atom -4.62407474 -1.24352959 0.00000000 H
constrain_relaxation z
atom -0.68715742 -3.68278568 0.00000000 C
constrain_relaxation z
atom -1.23512609 -4.62632322 0.00000000 H
constrain_relaxation z
atom 2.84580245 -2.43648439 0.00000000 C
constrain_relaxation z
atom 3.38895815 -3.38280060 0.00000000 H
constrain_relaxation z
atom 3.53296333 1.24629587 0.00000000 C
constrain_relaxation z
atom 4.62407474 1.24352959 0.00000000 H
constrain_relaxation z
atom 0.68715742 3.68278568 0.00000000 C
constrain_relaxation z
atom 1.23512609 4.62632322 0.00000000 H
constrain_relaxation z
atom -3.53296333 1.24629587 0.00000000 C
constrain_relaxation z
atom -4.62407474 1.24352959 0.00000000 H
constrain_relaxation z
atom -2.84580245 -2.43648439 0.00000000 C
constrain_relaxation z
atom -3.38895815 -3.38280060 0.00000000 H
constrain_relaxation z
atom 0.68715742 -3.68278568 0.00000000 C
constrain_relaxation z
atom 1.23512609 -4.62632322 0.00000000 H
constrain_relaxation z
atom 3.53296333 -1.24629587 0.00000000 C
constrain_relaxation z
atom 4.62407474 -1.24352959 0.00000000 H
constrain_relaxation z
atom 2.84580245 2.43648439 0.00000000 C
constrain_relaxation z
atom 3.38895815 3.38280060 0.00000000 H
constrain_relaxation z
atom -0.68715742 3.68278568 0.00000000 C
constrain_relaxation z
atom -1.23512609 4.62632322 0.00000000 H
constrain_relaxation z
xc pbe
RI_method LVL_fast
#many_body_dispersion
#mbd_scs_vacuum_axis .false. .false. .true.
#mbd_eigensolver lapack
spin collinear
default_initial_moment 0
fixed_spin_moment 0.0
charge_mix_param 0.07
mixer pulay
n_max_pulay 8
relativistic atomic_zora scalar
KS_method scalapack
basis_threshold 1.e-5
empty_states 8
occupation_type gaussian 0.025
partition_type rho_r2
#relax_geometry bfgs 1d-2
# sc_accuracy_forces 1E-4
sc_iter_limit 1800
sc_accuracy_rho 1E-5
sc_accuracy_eev 1E-3
sc_accuracy_etot 1E-6
use_dipole_correction
k_grid 8 6 1
################################################################################
#
# FHI-aims code project
# VB, Fritz-Haber Institut, 2009
#
# Suggested "light" defaults for O atom (to be pasted into control.in file)
# Be sure to double-check any results obtained with these settings for post-processing,
# e.g., with the "tight" defaults and larger basis sets.
#
################################################################################
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
# VB, Fritz-Haber Institut, 2009
#
# Suggested "light" defaults for Ti atom (to be pasted into control.in file)
# Be sure to double-check any results obtained with these settings for post-processing,
# e.g., with the "tight" defaults and larger basis sets.
#
################################################################################
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
################################################################################
#
# 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
################################################################################
#
# FHI-aims code project
# VB, Fritz-Haber Institut, 2009
#
# Suggested "light" defaults for Sr atom (to be pasted into control.in file)
# Be sure to double-check any results obtained with these settings for post-processing,
# e.g., with the "tight" defaults and larger basis sets.
#
################################################################################
species Sr
# global species definitions
nucleus 38
mass 87.62
#
l_hartree 6
#
cut_pot 5.0 2.0 1.0
basis_dep_cutoff 1e-4
#
radial_base 57 7.0
radial_multiplier 2
angular_grids specified
division 0.6981 110
division 0.9394 194
division 1.1230 302
division 1.2482 434
# division 1.3391 590
# division 1.4365 770
# division 7.0005 974
# outer_grid 974
outer_grid 434
################################################################################
#
# Definition of "minimal" basis
#
################################################################################
# valence basis states
valence 5 s 2.
valence 4 p 6.
valence 3 d 10.
# ion occupancy
ion_occ 5 s 1.
ion_occ 4 p 6.
ion_occ 3 d 10.
################################################################################
#
# Suggested additional basis functions. For production calculations,
# uncomment them one after another (the most important basis functions are
# listed first).
#
# Constructed for dimers: 2.75, 3.50, 4.40, 5.00 A
#
################################################################################
# "First tier" - improvements: -289.57 meV to -14.02 meV
ionic 4 d auto
ionic 5 p auto
# hydro 4 f 5.6
ionic 5 s auto
# "Second tier" - improvements: -4.95 meV to -0.45 meV
# hydro 5 g 7.4
# hydro 4 d 4.4
# hydro 3 p 3.3
# hydro 6 h 10.4
# hydro 5 s 4.9
# hydro 5 f 13.2
# "Third tier" - improvements: -0.38 meV to -0.11 meV
# hydro 6 p 4.8
# hydro 5 f 6
# hydro 2 p 1.2
# hydro 1 s 0.55
# hydro 5 d 3.6
# "Fourth tier" - improvements: -0.12 meV and lower.
# hydro 5 p 5.2
# hydro 4 f 14.8
# hydro 5 g 7.6
# hydro 4 p 4.5
# hydro 5 d 5.4
# hydro 6 s 6.8
output hirshfeld
lattice_vector 3.9473 0.00000000 0.00000000
lattice_vector 0.00000000 5.5823 0.00000000
lattice_vector 0.00000000 0.00000000 250.00000000
atom -1.97365 4.1867438961 4.1867438961 O
atom -1.97365 1.3955812987 4.1867438961 O
atom 0 2.7911625974 2.7911625974 Sr
atom -1.97365 5.5823251948 2.7911625974 Ti
atom 0 5.5823251948 2.7911625974 O
atom -1.97365 1.3955812987 1.3955812987 O
atom -1.97365 4.1867438961 1.3955812987 O
atom 0 5.5823251948 6.197625962162E-016 Sr
atom -1.97365 2.7911625974 6.197625962162E-016 Ti
atom 0 2.7911625974 6.197625962162E-016 O
atom -1.97365 4.1867438961 -1.3955812987 O
atom -1.97365 1.3955812987 -1.3955812987 O
atom 0 2.7911625974 -2.7911625974 Sr
atom -1.97365 5.5823251948 -2.7911625974 Ti
atom 0 5.5823251948 -2.7911625974 O
homogeneous_field 0.0 0.0 13.0 #0.041075202
%mem=12000000
#ROHF/6-311G* scf=verytight
Helium Atom cation He+
casno=7440597
method=9
basis=7
1 2
He
Entering Gaussian System, Link 0=g03
Initial command:
/usr/local/apps/g03b05/g03/l1.exe /wrk/rdj3/Gau-21602.inp -scrdir=/wrk/rdj3/
Entering Link 1 = /usr/local/apps/g03b05/g03/l1.exe PID= 21234.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc.
All Rights Reserved.
This is the Gaussian(R) 03 program. It is based on the
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983,
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.
This software contains proprietary and confidential information,
including trade secrets, belonging to Gaussian, Inc.
This software is provided under written license and may be
used, copied, transmitted, or stored only in accord with that
written license.
The following legend is applicable only to US Government
contracts under DFARS:
RESTRICTED RIGHTS LEGEND
Use, duplication or disclosure by the US Government is subject
to restrictions as set forth in subparagraph (c)(1)(ii) of the
Rights in Technical Data and Computer Software clause at DFARS
252.227-7013.
Gaussian, Inc.
Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA