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us_ps_collection_alt.job
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#!/bin/bash
#!
#! Copyright (C) 2012-2013 Andrea Dal Corso
#! This file is distributed under the terms of the
#! GNU General Public License. See the file `License'
#! in the root directory of the present distribution,
#! or http://www.gnu.org/copyleft/gpl.txt .
#!
#! This file contains alternative pseudopotentials needed for special
#! purpose. For instance if the pseudopotential in the main file has
#! semicore states this file might contain the PP without semicore states,
#! or viceversa.
#!
. ./environment.job
cat > Ag.$fct-spn-rrkjus_psl.0.3.1.in << EOF
&input
title='Ag',
zed=47.,
rel=$nrel,
config='[Kr] 4d9.0 5s2.0 5p0.0',
iswitch=3,
dft='$gfun'
/
&inputp
pseudotype=3,
file_pseudopw='Ag.$fct-spn-rrkjus_psl.0.3.1.UPF',
author='ADC',
lloc=-1,
rcloc=1.4,
which_augfun='PSQ',
rmatch_augfun_nc=.true.,
nlcc=.true.,
new_core_ps=.true.,
rcore=0.8,
tm=.true.
/
6
4S 1 0 2.00 0.00 0.80 1.25 0.0
5S 2 0 2.00 0.00 0.80 1.25 0.0
4P 2 1 6.00 0.00 0.85 1.25 0.0
5P 2 1 0.00 -2.50 0.85 1.25 0.0
4D 3 2 9.00 0.00 1.30 1.70 0.0
4D 3 2 0.00 0.50 1.30 1.70 0.0
EOF
cat > As.$fct-dn-rrkjus_psl.0.3.1.in << EOF
&input
title='As',
zed=33.,
rel=$nrel,
config='[Ar] 3d10.0 4s2.0 4p3.0',
iswitch=3,
dft='$gfun'
/
&inputp
pseudotype=3,
file_pseudopw='As.$fct-dn-rrkjus_psl.0.3.1.UPF',
author='ADC',
lloc=-1,
rcloc=1.9,
which_augfun='PSQ',
rmatch_augfun_nc=.true.,
nlcc=.true.,
rcore=0.9,
tm=.true.
/
6
4S 1 0 2.00 0.00 1.30 2.00 0.0
4S 1 0 0.00 3.10 1.30 2.00 0.0
4P 2 1 3.00 0.00 1.30 2.20 0.0
4P 2 1 0.00 6.30 1.30 2.20 0.0
3D 3 2 10.00 0.00 1.30 1.50 0.0
3D 3 2 0.00 0.40 1.30 1.50 0.0
EOF
cat > Au.$fct-spn-rrkjus_psl.0.2.4.in << EOF
&input
title='Au',
zed=79.,
rel=$nrel,
config='[Xe] 4f14 5d10.0 6s1.0 6p0.0',
iswitch=3,
dft='$gfun'
/
&inputp
pseudotype=3,
file_pseudopw='Au.$fct-spn-rrkjus_psl.0.2.4.UPF',
author='ADC',
lloc=-2,
rcloc=1.6,
which_augfun='PSQ',
rmatch_augfun=0.95
nlcc=.true.,
new_core_ps=.true.,
rcore=1.0,
tm=.true.
/
6
5S 1 0 2.00 0.00 0.80 1.50 0.0
6S 2 0 1.00 0.00 0.80 1.60 0.0
5P 2 1 6.00 0.00 1.00 1.40 0.0
6P 3 1 0.00 0.00 1.00 1.90 0.0
5D 3 2 10.00 0.00 1.80 2.30 0.0
5D 3 2 0.00 -0.30 1.80 2.30 0.0
EOF
#cat > Be.$fct-s-rrkjus_psl.0.3.1.in << EOF
# &input
# title='Be',
# zed=4.0,
# rel=$nrel,
# config='1s2 2s2 2p0',
# iswitch=3,
# dft='$gfun'
# /
# &inputp
# pseudotype=3,
# file_pseudopw='Be.$fct-s-rrkjus_psl.0.3.1.UPF',
# author='ADC',
# lloc=-1,
# rcloc=0.8,
# which_augfun='PSQ',
# rmatch_augfun_nc=.true.,
# tm=.true.
# /
#4
#1S 1 0 2.00 0.00 1.00 1.20 0.0
#2S 2 0 2.00 0.00 1.00 1.20 0.0
#2P 2 1 0.00 0.00 0.90 1.20 0.0
#2P 2 1 0.00 1.50 0.90 1.20 0.0
#EOF
cat > Br.$fct-dn-rrkjus_psl.0.3.1.in << EOF
&input
title='Br',
zed=35.,
rel=$nrel,
config='[Ar] 3d10.0 4s2.0 4p5.0 4d-2.0',
iswitch=3,
dft='$gfun'
/
&inputp
pseudotype=3,
file_pseudopw='Br.$fct-dn-rrkjus_psl.0.3.1.UPF',
author='ADC',
lloc=-1,
rcloc=1.8,
which_augfun='PSQ',
rmatch_augfun_nc=.true.,
nlcc=.true.,
new_core_ps=.true.,
rcore=0.9,
tm=.true.
/
6
4S 1 0 2.00 0.00 1.20 1.80 0.0
4S 1 0 0.00 3.40 1.20 1.80 0.0
4P 2 1 5.00 0.00 1.20 1.90 0.0
4P 2 1 0.00 6.30 1.20 1.90 0.0
3D 3 2 10.00 0.00 1.10 1.25 0.0
3D 3 2 0.00 0.40 1.10 1.25 0.0
EOF
cat > Co.$fct-spn-rrkjus_psl.0.3.1.in << EOF
&input
title='Co',
zed=27.,
rel=$nrel,
config='[Ar] 3d7.0 4s2.0 4p0.0',
iswitch=3,
dft='$gfun'
/
&inputp
pseudotype=3,
file_pseudopw='Co.$fct-spn-rrkjus_psl.0.3.1.UPF',
author='ADC',
lloc=-1,
rcloc=1.1,
which_augfun='PSQ',
rmatch_augfun_nc=.true.,
nlcc=.true.,
rcore=0.65,
tm=.true.
/
6
3S 1 0 2.00 0.00 1.10 1.40 0.0
4S 2 0 2.00 0.00 1.10 1.40 0.0
3P 2 1 6.00 0.00 0.90 1.30 0.0
4P 3 1 0.00 6.30 0.90 1.30 0.0
3D 3 2 7.00 0.00 1.10 1.40 0.0
3D 3 2 0.00 -2.00 1.10 1.40 0.0
EOF
#cat > Cu.$fct-spn-rrkjus_psl.0.3.1.in << EOF
# &input
# title='Cu',
# zed=29.,
# rel=$nrel,
# config='[Ar] 3d9.0 4s2.0 4p0.0',
# iswitch=3,
# dft='$gfun'
# /
# &inputp
# pseudotype=3,
# file_pseudopw='Cu.$fct-spn-rrkjus_psl.0.3.1.UPF',
# author='ADC (GBRV modified)',
# lloc=-1,
# rcloc=1.4,
# which_augfun='PSQ',
# rmatch_augfun_nc=.true.,
# nlcc=.true.,
# rcore=0.65,
# tm=.true.
# /
#6
#3S 1 0 2.00 0.00 1.10 1.20 0.0
#4S 2 0 2.00 0.00 1.10 1.20 0.0
#3P 2 1 6.00 0.00 1.00 1.15 0.0
#4P 3 1 0.00 0.00 1.00 1.35 0.0
#3D 3 2 9.00 0.00 1.10 1.45 0.0
#3D 3 2 0.00 -0.30 1.10 1.45 0.0
#EOF
cat > Fe.$fct-n-rrkjus_psl.0.2.4.in << EOF
&input
title='Fe',
zed=26.,
rel=$nrel,
config='[Ar] 4s1.7 3d6.3 4p0',
iswitch=3,
dft='$gfun'
/
&inputp
pseudotype=3,
file_pseudopw='Fe.$fct-n-rrkjus_psl.0.2.4.UPF',
author='ADC',
lloc=-1,
rcloc=2.1,
which_augfun='PSQ',
rmatch_augfun=1.3,
nlcc=.true.,
new_core_ps=.true.,
rcore=1.2,
tm=.true.
/
6
4S 1 0 1.70 0.00 1.70 2.20 0.0
4S 1 0 0.00 2.30 1.50 2.20 0.0
4P 2 1 0.00 0.00 1.90 2.20 0.0
4P 2 1 0.00 2.50 1.50 2.20 0.0
3D 3 2 6.30 0.00 1.50 1.80 0.0
3D 3 2 0.00 -0.30 0.70 1.80 0.0
EOF
cat > Ir.$fct-spn-rrkjus_psl.0.2.6.in << EOF
&input
title='Ir',
zed=77.,
rel=$nrel,
config='[Xe] 4f14.0 5d7.0 6s2.0 6p0.0',
iswitch=3,
dft='$gfun'
/
&inputp
pseudotype=3,
file_pseudopw='Ir.$fct-spn-rrkjus_psl.0.2.6.UPF',
author='ADC',
lloc=-1,
rcloc=2.2,
which_augfun='PSQ',
rmatch_augfun=0.99,
nlcc=.true.,
tm=.true.
/
6
5S 1 0 2.00 0.00 0.80 1.60 0.0
6S 2 0 2.00 0.00 0.80 1.60 0.0
5P 2 1 6.00 0.00 1.00 1.60 0.0
6P 3 1 0.00 0.00 1.00 1.80 0.0
5D 3 2 7.00 0.00 1.80 2.30 0.0
5D 3 2 0.00 -0.30 1.80 2.30 0.0
EOF
cat > Mg.$fct-sp-rrkjus_psl.0.2.5.in << EOF
&input
title='Mg',
zed=12.0,
rel=$nrel,
config='[Ne] 3s1.5 3p0 3d-2',
iswitch=3,
dft='$gfun'
/
&inputp
pseudotype=3,
file_pseudopw='Mg.$fct-sp-rrkjus_psl.0.2.5.UPF',
author='ADC',
rcloc=1.5
lloc=-1,
which_augfun='PSQ',
rmatch_augfun=0.8,
tm=.true.
/
6
2S 1 0 2.00 0.00 0.50 1.20 0.0
3S 2 0 1.50 0.00 0.50 1.20 0.0
2P 2 1 6.00 0.00 0.50 1.30 0.0
3P 3 1 0.00 0.00 0.50 1.30 0.0
3D 3 2 -2.00 0.10 1.10 2.30 0.0
3D 3 2 -2.00 0.30 1.10 2.30 0.0
EOF
cat > Ni.$fct-spn-rrkjus_psl.0.3.1.in << EOF
&input
title='Ni',
zed=28.,
rel=$nrel,
config='[Ar] 3d8.0 4s2.0 4p0.0',
iswitch=3,
dft='$gfun'
/
&inputp
pseudotype=3,
file_pseudopw='Ni.$fct-spn-rrkjus_psl.0.3.1.UPF',
author='ADC',
lloc=-1,
rcloc=1.2,
which_augfun='PSQ',
rmatch_augfun_nc=.true.,
nlcc=.true.,
rcore=0.65,
tm=.true.
/
6
3S 1 0 2.00 0.00 1.00 1.30 0.0
4S 2 0 2.00 0.00 1.00 1.30 0.0
3P 2 1 6.00 0.00 1.00 1.35 0.0
4P 3 1 0.00 0.00 1.00 1.35 0.0
3D 3 2 8.00 0.00 1.00 1.30 0.0
3D 3 2 0.00 -2.00 1.00 1.30 0.0
EOF
cat > Pd.$fct-spn-rrkjus_psl.0.3.0.in << EOF
&input
title='Pd',
zed=46.,
rel=$nrel,
config='[Kr] 4d10. 5s0.0 5p0.0',
iswitch=3,
dft='$gfun'
/
&inputp
pseudotype=3,
file_pseudopw='Pd.$fct-spn-rrkjus_psl.0.3.0.UPF',
author='ADC',
lloc=-1,
rcloc=1.4,
which_augfun='PSQ',
rmatch_augfun_nc=.true.,
nlcc=.true.,
tm=.true.
/
6
4S 1 0 2.00 0.00 1.20 1.70 0.0
5S 2 0 0.00 0.00 1.20 1.30 0.0
4P 2 1 6.00 0.00 0.90 1.70 0.0
5P 3 1 0.00 0.00 0.90 1.30 0.0
4D 3 2 10.00 0.00 0.80 1.80 0.0
4D 3 2 -2.00 0.30 0.80 1.80 0.0
EOF
cat > Pt.$fct-spn-rrkjus_psl.0.2.4.in << EOF
&input
title='Pt',
zed=78.,
rel=$nrel,
config='[Xe] 4f14 5d9.0 6s1.0 6p0.0',
iswitch=3,
dft='$gfun'
/
&inputp
pseudotype=3,
file_pseudopw='Pt.$fct-spn-rrkjus_psl.0.2.4.UPF',
author='ADC',
lloc=-2,
rcloc=1.8,
which_augfun='PSQ',
rmatch_augfun=0.96,
nlcc=.true.,
new_core_ps=.true.,
rcore=1.0,
tm=.true.
/
6
5S 1 0 2.00 0.00 0.80 1.60 0.0
6S 2 0 1.00 0.00 0.80 1.60 0.0
5P 2 1 6.00 0.00 1.00 1.60 0.0
6P 3 1 0.00 0.00 1.00 1.80 0.0
5D 3 2 9.00 0.00 1.80 2.30 0.0
5D 3 2 0.00 -0.30 1.80 2.30 0.0
EOF
cat > Sb.$fct-dn-rrkjus_psl.0.3.1.in << EOF
&input
title='Sb',
zed=51.,
rel=$nrel,
config='[Kr] 4d10.0 5s2.0 5p3.0 5d-2.0',
iswitch=3,
dft='$gfun'
/
&inputp
pseudotype=3,
file_pseudopw='Sb.$fct-dn-rrkjus_psl.0.3.1.UPF',
author='ADC (similar to GBRV)',
lloc=-1,
rcloc=2.0,
which_augfun='PSQ',
rmatch_augfun_nc=.true.,
nlcc=.true.,
new_core_ps=.true.,
rcore=1.1,
tm=.true.
/
6
5S 1 0 2.00 0.00 1.35 1.90 0.0
5S 1 0 0.00 6.00 1.35 1.90 0.0
5P 2 1 3.00 0.00 1.35 2.30 0.0
5P 2 1 0.00 6.30 1.35 2.30 0.0
4D 3 2 10.00 0.00 1.35 1.70 0.0
4D 3 2 0.00 -2.00 1.35 1.70 0.0
EOF
#cat > Se.$fct-dn-rrkjus_psl.0.3.1.in << EOF
# &input
# title='Se',
# zed=34.,
# rel=$nrel,
# config='[Ar] 3d10.0 4s2.0 4p4.0 4d-2.0',
# iswitch=3,
# dft='$gfun'
# /
# &inputp
# pseudotype=3,
# file_pseudopw='Se.$fct-dn-rrkjus_psl.0.3.1.UPF',
# author='ADC',
# lloc=-1,
# rcloc=1.9,
# which_augfun='PSQ',
# rmatch_augfun_nc=.true.,
# nlcc=.true.,
# new_core_ps=.true.,
# rcore=0.9,
# tm=.true.
# /
#6
#4S 1 0 2.00 0.00 1.30 1.90 0.0
#4S 1 0 0.00 3.40 1.30 1.90 0.0
#4P 2 1 4.00 0.00 1.30 2.00 0.0
#4P 2 1 0.00 6.30 1.30 2.00 0.0
#3D 3 2 10.00 0.00 1.30 1.40 0.0
#3D 3 2 0.00 0.40 1.30 1.40 0.0
#EOF
cat > Te.$fct-n-rrkjus_psl.0.3.1.in << EOF
&input
title='Te',
zed=52.,
rel=$nrel,
config='[Kr] 4d10.0 5s2.0 5p4.0 5d-2.0',
iswitch=3,
dft='$gfun'
/
&inputp
pseudotype=3,
file_pseudopw='Te.$fct-n-rrkjus_psl.0.3.1.UPF',
author='ADC (similar to GBRV)',
lloc=-1,
rcloc=2.1,
which_augfun='PSQ',
rmatch_augfun_nc=.true.,
nlcc=.true.,
new_core_ps=.true.,
rcore=1.1,
tm=.true.
/
6
5S 1 0 2.00 0.00 1.70 2.10 0.0
5S 1 0 0.00 6.30 1.70 2.10 0.0
5P 2 1 4.00 0.00 1.70 2.10 0.0
5P 2 1 0.00 6.30 1.70 2.10 0.0
5D 3 2 0.00 0.50 1.70 2.60 0.0
5D 3 2 0.00 6.30 1.70 2.60 0.0
EOF
cat > Zn.$fct-spn-rrkjus_psl.0.3.1.in << EOF
&input
title='Zn',
zed=30.,
rel=$nrel,
config='[Ar] 3d10.0 4s2.0 4p0.0',
iswitch=3,
dft='$gfun'
/
&inputp
pseudotype=3,
file_pseudopw='Zn.$fct-spn-rrkjus_psl.0.3.1.UPF',
author='ADC',
lloc=-1,
rcloc=1.1,
which_augfun='PSQ',
rmatch_augfun_nc=.true.,
nlcc=.true.,
rcore=0.65,
tm=.true.
/
6
3S 1 0 2.00 0.00 1.00 1.25 0.0
4S 2 0 2.00 0.00 1.00 1.25 0.0
3P 2 1 6.00 0.00 1.10 1.15 0.0
4P 3 1 0.00 6.30 1.10 1.15 0.0
3D 3 2 10.00 0.00 0.90 1.35 0.0
3D 3 2 0.00 -0.30 0.90 1.35 0.0
EOF