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update few test with xml files using current schema
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@pietrodelugas
pietrodelugas committed Feb 29, 2024
1 parent 7b8541b commit 04d42c4
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Showing 4 changed files with 1,032 additions and 3,473 deletions.
30 changes: 15 additions & 15 deletions tests/resources/pw/CO_bgfs_relax.in.test
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Original file line number Diff line number Diff line change
@@ -1,14 +1,15 @@
&CONTROL
calculation='relax'
disk_io='low'
etot_conv_thr=0.0001
forc_conv_thr=0.001
etot_conv_thr=5e-05
forc_conv_thr=0.0005
input_xml_schema_file='CO_bgfs_relax.xml'
iprint=100000
max_seconds=10000000
outdir='/scratch/pdelugas/espresso-xsd/tempdir'
nstep=50
outdir='./'
prefix='CO'
pseudo_dir='/scratch/pdelugas/espresso-xsd/pseudo'
pseudo_dir='./'
restart_mode='from_scratch'
title='CO bfgs relaxation'
tprnfor=.false.
Expand All @@ -17,8 +18,8 @@
wf_collect=.false.
/
&SYSTEM
ecutrho=144.0
ecutwfc=24.0
ecutrho=72.0
ecutwfc=12.0
force_symmorphic=.false.
ibrav=0
input_dft='PZ'
Expand All @@ -32,14 +33,13 @@
nspin=1
ntyp=2
occupations='fixed'
spline_ps=.true.
starting_magnetization(1)=0.0
starting_magnetization(2)=0.0
tot_charge=0.0
use_all_frac=.false.
/
&ELECTRONS
conv_thr=1e-07
conv_thr=5e-08
diago_cg_maxiter=20
diago_full_acc=.false.
diago_thr_init=0.0
Expand All @@ -65,20 +65,20 @@
w_2=0.5
/
&CELL
cell_dofree = 'all'
cell_dynamics='none'
cell_factor=0.0
press=0.0
press_conv_thr=0.5
wmass=1822.888
wmass=0.0
/
ATOMIC_SPECIES
O 1.0 O.pz-rrkjus.UPF
C 1.0 C.pz-rrkjus.UPF
O 1.0 O.pbesol-n-kjpaw_psl.0.1.UPF
C 1.0 C.pbesol-n-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS bohr
C 0.18800000 0.00000000 0.00000000
O 0.00000000 0.00000000 0.00000000 0 0 0
K_POINTS gamma
CELL_PARAMETERS bohr
1.00000000 0.00000000 0.00000000
0.00000000 1.00000000 0.00000000
0.00000000 0.00000000 1.00000000
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
239 changes: 73 additions & 166 deletions tests/resources/pw/CO_bgfs_relax.xml
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Original file line number Diff line number Diff line change
@@ -1,216 +1,123 @@
<qes:espresso xmlns:qes="http://www.quantum-espresso.org/ns/qes/qes-1.0"
xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance"
xsi:schemaLocation="http://www.quantum-espresso.org/ns/qes/qes-1.0 qes_test_ref.xsd">
<?xml version="1.0" encoding="UTF-8"?>
<!-- All quantities are in Hartree atomic units unless otherwise specified -->
<qes:espresso xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xmlns:qes="http://www.quantum-espresso.org/ns/qes/qes-1.0" xsi:schemaLocation="http://www.quantum-espresso.org/ns/qes/qes-1.0 http://www.quantum-espresso.org/ns/qes/qes_230310.xsd" Units="Hartree atomic units">
<input>
<control_variables>
<title>CO bfgs relaxation</title>
<calculation>relax</calculation>
<restart_mode>from_scratch</restart_mode>
<prefix>CO</prefix>
<pseudo_dir>/scratch/pdelugas/espresso-xsd/pseudo</pseudo_dir>
<outdir>/scratch/pdelugas/espresso-xsd/tempdir</outdir>
<stress>
false
</stress>
<forces>
false
</forces>
<wf_collect>
false
</wf_collect>
<pseudo_dir>./</pseudo_dir>
<outdir>./</outdir>
<stress>false</stress>
<forces>false</forces>
<wf_collect>false</wf_collect>
<disk_io>low</disk_io>
<max_seconds>
10000000
</max_seconds>
<etot_conv_thr>
0.1000000E-03
</etot_conv_thr>
<forc_conv_thr>
0.1000000E-02
</forc_conv_thr>
<press_conv_thr>
0.5000000E+00
</press_conv_thr>
<max_seconds>10000000</max_seconds>
<nstep>50</nstep>
<etot_conv_thr>5.000000000000000E-005</etot_conv_thr>
<forc_conv_thr>5.000000000000000E-004</forc_conv_thr>
<press_conv_thr>5.000000000000000E-001</press_conv_thr>
<verbosity>low</verbosity>
<print_every>
100000
</print_every>
<print_every>100000</print_every>
<fcp>false</fcp>
<rism>false</rism>
</control_variables>
<atomic_species ntyp="2">
<species name="O">
<mass>
0.1000000E+01
</mass>
<pseudo_file>O.pz-rrkjus.UPF</pseudo_file>
<mass>1.000000000000000E+000</mass>
<pseudo_file>O.pbesol-n-kjpaw_psl.0.1.UPF</pseudo_file>
</species>
<species name="C">
<mass>
0.1000000E+01
</mass>
<pseudo_file>C.pz-rrkjus.UPF</pseudo_file>
<mass>1.000000000000000E+000</mass>
<pseudo_file>C.pbesol-n-kjpaw_psl.1.0.0.UPF</pseudo_file>
</species>
</atomic_species>
<atomic_structure nat="2" alat="1.200000000000000E+001">
<atomic_structure nat="2" alat="10.0000000000000">
<atomic_positions>
<atom name="C">
0.1880000E+00 0.0000000E+00 0.0000000E+00
</atom>
<atom name="O">
0.0000000E+00 0.0000000E+00 0.0000000E+00
<atom name="C" index="1">
1.880000000000000E-001 0.000000000000000E+000 0.000000000000000E+000
</atom>
<atom name="O" index="2">0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000</atom>
</atomic_positions>
<cell>
<a1>
0.1000000E+01 0.0000000E+00 0.0000000E+00
</a1>
<a2>
0.0000000E+00 0.1000000E+01 0.0000000E+00
</a2>
<a3>
0.0000000E+00 0.0000000E+00 0.1000000E+01
</a3>
<a1>1.000000000000000E+001 0.000000000000000E+000 0.000000000000000E+000</a1>
<a2>0.000000000000000E+000 1.000000000000000E+001 0.000000000000000E+000</a2>
<a3>0.000000000000000E+000 0.000000000000000E+000 1.000000000000000E+001</a3>
</cell>
</atomic_structure>
<dft>
<functional>PZ</functional>
</dft>
<spin>
<lsda>
false
</lsda>
<noncolin>
false
</noncolin>
<spinorbit>
false
</spinorbit>
<lsda>false</lsda>
<noncolin>false</noncolin>
<spinorbit>false</spinorbit>
</spin>
<bands>
<tot_charge>
0.0000000E+00
</tot_charge>
<tot_charge>0.000000000000000E+000</tot_charge>
<occupations>fixed</occupations>
</bands>
<basis>
<gamma_only>
true
</gamma_only>
<ecutwfc>
0.2400000E+02
</ecutwfc>
<ecutrho>
0.1440000E+03
</ecutrho>
<spline_ps>true</spline_ps>
<gamma_only>true</gamma_only>
<ecutwfc>1.200000000000000E+001</ecutwfc>
<ecutrho>7.200000000000000E+001</ecutrho>
</basis>
<electron_control>
<diagonalization>davidson</diagonalization>
<mixing_mode>plain</mixing_mode>
<mixing_beta>
0.7000000E+00
</mixing_beta>
<conv_thr>
0.1000000E-06
</conv_thr>
<mixing_ndim>
8
</mixing_ndim>
<max_nstep>
100
</max_nstep>
<real_space_q>
false
</real_space_q>
<tq_smoothing>false</tq_smoothing>
<tbeta_smoothing>false</tbeta_smoothing>
<diago_thr_init>
0.0000000E+00
</diago_thr_init>
<diago_full_acc>
false
</diago_full_acc>
<diago_cg_maxiter>
20
</diago_cg_maxiter>
<mixing_beta>7.000000000000000E-001</mixing_beta>
<conv_thr>5.000000000000000E-008</conv_thr>
<mixing_ndim>8</mixing_ndim>
<max_nstep>100</max_nstep>
<exx_nstep>100</exx_nstep>
<real_space_q>false</real_space_q>
<real_space_beta>false</real_space_beta>
<tq_smoothing>false</tq_smoothing>
<tbeta_smoothing>false</tbeta_smoothing>
<diago_thr_init>0.000000000000000E+000</diago_thr_init>
<diago_full_acc>false</diago_full_acc>
<diago_cg_maxiter>20</diago_cg_maxiter>
<diago_ppcg_maxiter>20</diago_ppcg_maxiter>
<diago_rmm_ndim>4</diago_rmm_ndim>
<diago_gs_nblock>16</diago_gs_nblock>
<diago_rmm_conv>false</diago_rmm_conv>
</electron_control>
<k_points_IBZ>
<nk>
1
</nk>
<k_point weight="1.000000000000000E+000">
0.0000000E+00 0.0000000E+00 0.0000000E+00
</k_point>
<nk>1</nk>
<k_point weight="1.00000000000000">0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000</k_point>
</k_points_IBZ>
<ion_control>
<ion_dynamics>bfgs</ion_dynamics>
<upscale>
0.1000000E+03
</upscale>
<remove_rigid_rot>
false
</remove_rigid_rot>
<refold_pos>
false
</refold_pos>
<upscale>1.000000000000000E+002</upscale>
<remove_rigid_rot>false</remove_rigid_rot>
<refold_pos>false</refold_pos>
<bfgs>
<ndim>
1
</ndim>
<trust_radius_min>
0.1000000E-03
</trust_radius_min>
<trust_radius_max>
0.8000000E+00
</trust_radius_max>
<trust_radius_init>
0.5000000E+00
</trust_radius_init>
<w1>
0.1000000E-01
</w1>
<w2>
0.5000000E+00
</w2>
<ndim>1</ndim>
<trust_radius_min>1.000000000000000E-004</trust_radius_min>
<trust_radius_max>8.000000000000000E-001</trust_radius_max>
<trust_radius_init>5.000000000000000E-001</trust_radius_init>
<w1>1.000000000000000E-002</w1>
<w2>5.000000000000000E-001</w2>
</bfgs>
</ion_control>
<cell_control>
<cell_dynamics>none</cell_dynamics>
<pressure>0.0</pressure>
<wmass>
0.1822888E+04
</wmass>
<cell_factor>
0.0000000E+00
</cell_factor>
<free_cell rank="2" dims="3 3">
1 1 1
1 1 1
1 1 1
</free_cell>
<pressure>0.000000000000000E+000</pressure>
<wmass>0.000000000000000E+000</wmass>
<cell_do_free>all</cell_do_free>
</cell_control>
<symmetry_flags>
<nosym>
false
</nosym>
<nosym_evc>
false
</nosym_evc>
<noinv>
false
</noinv>
<no_t_rev>
false
</no_t_rev>
<force_symmorphic>
false
</force_symmorphic>
<use_all_frac>
false
</use_all_frac>
<nosym>false</nosym>
<nosym_evc>false</nosym_evc>
<noinv>false</noinv>
<no_t_rev>false</no_t_rev>
<force_symmorphic>false</force_symmorphic>
<use_all_frac>false</use_all_frac>
</symmetry_flags>
<free_positions rank="2" dims="3 2">
1 1 1
0 0 0
<free_positions rank="2" dims=" 3 2">
1 1 1
0 0 0
</free_positions>
</input>
</qes:espresso>
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