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paw_ps_low.job
executable file
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paw_ps_low.job
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#!/bin/bash
#!
#! Copyright (C) 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 .
#!
. ./environment.job
cat > Li.$fct-sl-kjpaw_psl.1.0.0.in << EOF
&input
title='Li',
zed=3.,
rel=$nrel,
config='[He] 2s1 2p0',
iswitch=3,
dft='$gfun'
/
&inputp
lpaw=.true.,
pseudotype=3,
file_pseudopw='Li.$fct-sl-kjpaw_psl.1.0.0.UPF',
author='ADC',
lloc=-1,
rcloc=1.0,
which_augfun='PSQ',
rmatch_augfun_nc=.true.,
tm=.true.
/
4
1S 1 0 2.00 0.00 0.80 1.55 0.0
2S 2 0 1.00 0.00 0.80 1.55 0.0
2P 2 1 0.00 0.00 0.85 2.00 0.0
2P 2 1 0.00 1.00 0.85 2.00 0.0
EOF
cat > Be.$fct-sl-kjpaw_psl.1.0.0.in << EOF
&input
title='Be',
zed=4.,
rel=$nrel,
config='[He] 2s2 2p0',
iswitch=3,
dft='$gfun'
/
&inputp
lpaw=.true.,
pseudotype=3,
file_pseudopw='Be.$fct-sl-kjpaw_psl.1.0.0.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 0.50 1.30 0.0
2S 2 0 2.00 0.00 0.50 1.30 0.0
2P 2 1 0.00 0.00 0.90 1.70 0.0
2P 2 1 0.00 1.50 0.90 1.70 0.0
EOF
cat > Be.$fct-n-kjpaw_psl.1.0.0.in << EOF
&input
title='Be',
zed=4.,
rel=$nrel,
config='[He] 2s2 2p0',
iswitch=3,
dft='$gfun'
/
&inputp
lpaw=.true.,
pseudotype=3,
file_pseudopw='Be.$fct-n-kjpaw_psl.1.0.0.UPF',
author='ADC',
lloc=-1,
rcloc=0.9,
which_augfun='PSQ',
rmatch_augfun_nc=.true.,
nlcc=.true.,
new_core_ps=.true.,
rcore=1.2,
tm=.true.
/
4
2S 1 0 2.00 0.00 1.40 1.80 0.0
2S 2 0 0.00 6.50 1.40 1.80 0.0
2P 2 1 0.00 0.00 1.70 1.80 0.0
2P 2 1 0.00 6.30 1.70 1.80 0.0
EOF
cat > O.$fct-nl-kjpaw_psl.1.0.0.in << EOF
&input
title='O',
zed=8.,
rel=$nrel,
config='[He] 2s2 2p4',
iswitch=3,
dft='$gfun'
/
&inputp
lpaw=.true.,
pseudotype=3,
file_pseudopw='O.$fct-nl-kjpaw_psl.1.0.0.UPF',
author='ADC',
lloc=-1,
rcloc=1.1
which_augfun='PSQ',
rmatch_augfun_nc=.true.,
nlcc=.true.,
new_core_ps=.true.,
rcore=0.7,
tm=.true.
/
4
2S 1 0 2.00 0.00 1.00 1.30 0.0
2S 1 0 0.00 1.00 1.00 1.30 0.0
2P 2 1 4.00 0.00 0.90 1.45 0.0
2P 2 1 0.00 0.05 0.90 1.45 0.0
EOF
cat > Na.$fct-spnl-kjpaw_psl.1.0.0.in << EOF
&input
title='Na',
zed=11.,
rel=$nrel,
config='[Ne] 3s1 3p0',
iswitch=3,
dft='$gfun'
/
&inputp
lpaw=.true.,
pseudotype=3,
file_pseudopw='Na.$fct-spnl-kjpaw_psl.1.0.0.UPF',
author='ADC',
lloc=-1,
rcloc=1.0
which_augfun='PSQ',
rmatch_augfun_nc=.true.,
nlcc=.true.,
new_core_ps=.true.,
rcore=0.7,
tm=.true.
/
4
2S 1 0 2.00 0.00 1.00 1.25 0.0
3S 2 0 1.00 0.00 1.00 1.25 0.0
2P 2 1 6.00 0.00 0.90 1.30 0.0
3P 2 1 0.00 -1.80 0.90 1.30 0.0
EOF
cat > Mg.$fct-spnl-kjpaw_psl.1.0.0.in << EOF
&input
title='Mg',
zed=12.,
rel=$nrel,
config='[Ne] 3s2.0 3p0 3d-1',
iswitch=3,
dft='$gfun'
/
&inputp
lpaw=.true.,
pseudotype=3,
file_pseudopw='Mg.$fct-spnl-kjpaw_psl.1.0.0.UPF',
author='ADC',
lloc=2,
which_augfun='PSQ',
rmatch_augfun_nc=.true.,
nlcc=.true.,
new_core_ps=.true.,
rcore=0.5,
tm=.true.
/
5
2S 1 0 2.00 0.00 0.70 1.40 0.0
3S 2 0 2.00 0.00 0.70 1.40 0.0
2P 2 1 6.00 0.00 0.90 1.30 0.0
2P 2 1 0.00 -3.05 0.90 1.30 0.0
3D 3 2 0.00 1.00 1.20 1.20 0.0
EOF
cat > Al.$fct-nl-kjpaw_psl.1.0.0.in << EOF
&input
title='Al',
zed=13.,
rel=$nrel,
config='[Ne] 3s2 3p1 3d-1',
iswitch=3,
dft='$gfun'
/
&inputp
lpaw=.true.,
pseudotype=3,
file_pseudopw='Al.$fct-nl-kjpaw_psl.1.0.0.UPF',
author='ADC',
lloc=2,
which_augfun='PSQ',
rmatch_augfun_nc=.true.,
nlcc=.true.,
new_core_ps=.true.,
rcore=1.8,
tm=.true.
/
5
3S 1 0 2.00 0.00 1.50 1.90 0.0
3S 1 0 0.00 6.00 1.50 1.90 0.0
3P 2 1 1.00 0.00 1.50 1.90 0.0
3P 2 1 0.00 3.50 1.50 1.90 0.0
3D 3 2 0.00 1.00 1.90 1.90 0.0
EOF
cat > Si.$fct-nl-kjpaw_psl.1.0.0.in << EOF
&input
title='Si',
zed=14.,
rel=$nrel,
config='[Ne] 3s2 3p2 3d-1',
iswitch=3,
dft='$gfun'
/
&inputp
lpaw=.true.,
pseudotype=3,
file_pseudopw='Si.$fct-nl-kjpaw_psl.1.0.0.UPF',
author='ADC',
lloc=2,
which_augfun='PSQ',
rmatch_augfun_nc=.true.,
nlcc=.true.,
new_core_ps=.true.,
rcore=1.4,
tm=.true.
/
5
3S 1 0 2.00 0.00 1.60 1.80 0.0
3S 1 0 0.00 6.00 1.60 1.80 0.0
3P 2 1 2.00 0.00 1.60 1.80 0.0
3P 2 1 0.00 6.00 1.60 1.80 0.0
3D 3 2 0.00 0.10 1.70 1.70 0.0
EOF
cat > P.$fct-nl-kjpaw_psl.1.0.0.in << EOF
&input
title='P',
zed=15.,
rel=$nrel,
config='[Ne] 3s2 3p3 3d-1',
iswitch=3,
dft='$gfun'
/
&inputp
lpaw=.true.,
pseudotype=3,
file_pseudopw='P.$fct-nl-kjpaw_psl.1.0.0.UPF',
author='ADC',
lloc=2,
which_augfun='PSQ',
rmatch_augfun_nc=.true.,
nlcc=.true.,
new_core_ps=.true.,
rcore=1.5,
tm=.true.
/
5
3S 1 0 2.00 0.00 1.50 1.80 0.0
3S 1 0 0.00 6.00 1.50 1.80 0.0
3P 2 1 3.00 0.00 1.50 1.80 0.0
3P 2 1 0.00 3.00 1.50 1.80 0.0
3D 3 2 0.00 1.50 1.70 1.70 0.0
EOF
cat > S.$fct-nl-kjpaw_psl.1.0.0.in << EOF
&input
title='S',
zed=16.,
rel=$nrel,
config='[Ne] 3s2 3p4 3d-1',
iswitch=3,
dft='$gfun'
/
&inputp
lpaw=.true.,
pseudotype=3,
file_pseudopw='S.$fct-nl-kjpaw_psl.1.0.0.UPF',
author='ADC',
lloc=2,
which_augfun='PSQ',
rmatch_augfun_nc=.true.,
nlcc=.true.,
new_core_ps=.true.,
rcore=1.5,
tm=.true.
/
5
3S 1 0 2.00 0.00 1.50 1.70 0.0
3S 1 0 0.00 6.00 1.50 1.70 0.0
3P 2 1 4.00 0.00 1.50 1.70 0.0
3P 2 1 0.00 3.00 1.50 1.70 0.0
3D 3 2 0.00 1.50 1.60 1.60 0.0
EOF
cat > Cl.$fct-nl-kjpaw_psl.1.0.0.in << EOF
&input
title='Cl',
zed=17.,
rel=$nrel,
config='[Ne] 3s2 3p5 3d-1',
iswitch=3,
dft='$gfun'
/
&inputp
lpaw=.true.,
pseudotype=3,
file_pseudopw='Cl.$fct-nl-kjpaw_psl.1.0.0.UPF',
author='ADC',
lloc=2,
which_augfun='PSQ',
rmatch_augfun_nc=.true.,
nlcc=.true.,
new_core_ps=.true.,
rcore=1.3,
tm=.true.
/
5
3S 1 0 2.00 0.00 1.20 1.30 0.0
3S 1 0 0.00 6.20 1.20 1.30 0.0
3P 2 1 5.00 0.00 1.30 1.60 0.0
3P 2 1 0.00 3.20 1.30 1.60 0.0
3D 3 2 0.00 1.50 1.10 1.10 0.0
EOF
cat > Ar.$fct-nl-kjpaw_psl.1.0.0.in << EOF
&input
title='Ar',
zed=18.,
rel=$nrel,
config='[Ne] 3s2 3p6 3d-1',
iswitch=3,
dft='$gfun'
/
&inputp
lpaw=.true.,
pseudotype=3,
file_pseudopw='Ar.$fct-nl-kjpaw_psl.1.0.0.UPF',
author='ADC',
lloc=2,
which_augfun='PSQ',
rmatch_augfun_nc=.true.,
nlcc=.true.,
new_core_ps=.true.,
rcore=1.2,
tm=.true.
/
5
3S 1 0 2.00 0.00 1.20 1.60 0.0
3S 1 0 0.00 5.00 1.20 1.60 0.0
3P 2 1 6.00 0.00 1.20 1.50 0.0
3P 2 1 0.00 2.50 1.20 1.50 0.0
3D 3 2 0.00 1.50 1.40 1.40 0.0
EOF
cat > V.$fct-spnl-kjpaw_psl.1.0.0.in << EOF
&input
title='V',
zed=23.,
rel=$nrel,
config='[Ar] 4s2 4p0 3d3',
iswitch=3,
dft='$gfun'
/
&inputp
lpaw=.true.,
pseudotype=3,
file_pseudopw='V.$fct-spnl-kjpaw_psl.1.0.0.UPF',
author='ADC',
lloc=-1,
rcloc=1.5,
which_augfun='PSQ',
rmatch_augfun_nc=.true.,
nlcc=.true.,
new_core_ps=.true.,
rcore=0.8,
tm=.true.
/
6
3S 1 0 2.00 0.00 0.75 1.55 0.0
4S 2 0 2.00 0.00 0.75 1.60 0.0
3P 2 1 6.00 0.00 0.85 1.40 0.0
4P 3 1 0.00 7.00 0.85 1.40 0.0
3D 3 2 3.00 0.00 1.00 1.55 0.0
3D 3 2 0.00 5.00 1.00 1.55 0.0
EOF
cat > Fe.$fct-n-kjpaw_psl.1.0.0.in << EOF
&input
title='Fe',
zed=26.,
rel=$nrel,
config='[Ar] 4s1.7 4p0 3d6.3',
iswitch=3,
dft='$gfun'
/
&inputp
lpaw=.true.,
pseudotype=3,
file_pseudopw='Fe.$fct-n-kjpaw_psl.1.0.0.UPF',
author='ADC',
lloc=-1,
rcloc=2.1,
which_augfun='PSQ',
rmatch_augfun_nc=.true.,
nlcc=.true.,
new_core_ps=.true.,
rcore=1.2,
tm=.true.
/
6
4S 1 0 1.70 0.00 1.30 2.20 0.0
4S 1 0 0.00 6.00 1.30 2.20 0.0
4P 2 1 0.00 0.00 1.30 2.20 0.0
4P 2 1 0.00 6.00 1.30 2.20 0.0
3D 3 2 6.30 0.00 1.30 1.80 0.0
3D 3 2 0.00 0.05 1.30 1.80 0.0
EOF
cat > Co.$fct-n-kjpaw_psl.1.0.0.in << EOF
&input
title='Co',
zed=27.,
rel=$nrel,
config='[Ar] 4s2 4p0 3d7',
iswitch=3,
dft='$gfun'
/
&inputp
lpaw=.true.,
pseudotype=3,
file_pseudopw='Co.$fct-n-kjpaw_psl.1.0.0.UPF',
author='ADC',
lloc=-1,
rcloc=1.9,
which_augfun='PSQ',
rmatch_augfun_nc=.true.,
nlcc=.true.,
new_core_ps=.true.,
rcore=1.2,
tm=.true.
/
6
4S 1 0 2.00 0.00 1.30 2.20 0.0
4S 1 0 0.00 6.30 1.30 2.20 0.0
4P 2 1 0.00 0.00 1.30 2.20 0.0
4P 2 1 0.00 6.50 1.30 2.20 0.0
3D 3 2 7.00 0.00 1.30 1.80 0.0
3D 3 2 0.00 -0.20 1.30 1.80 0.0
EOF
cat > Ni.$fct-n-kjpaw_psl.1.0.0.in << EOF
&input
title='Ni',
zed=28.,
rel=$nrel,
config='[Ar] 4s2 4p0 3d8',
iswitch=3,
dft='$gfun'
/
&inputp
lpaw=.true.,
pseudotype=3,
file_pseudopw='Ni.$fct-n-kjpaw_psl.1.0.0.UPF',
author='ADC',
lloc=-1,
rcloc=2.1,
which_augfun='PSQ',
rmatch_augfun_nc=.true.,
nlcc=.true.,
new_core_ps=.true.,
rcore=1.0,
tm=.true.
/
6
4S 1 0 2.00 0.00 1.30 2.20 0.0
4S 1 0 0.00 6.30 1.30 2.20 0.0
4P 2 1 0.00 0.00 1.30 2.20 0.0
4P 2 1 0.00 6.50 1.30 2.20 0.0
3D 3 2 8.00 0.00 1.30 1.80 0.0
3D 3 2 0.00 -0.40 1.30 1.80 0.0
EOF
cat > Cu.$fct-dn-kjpaw_psl.1.0.0.in << EOF
&input
title='Cu',
zed=29.,
rel=$nrel,
config='[Ar] 4s1.5 4p0 3d9.5',
iswitch=3,
dft='$gfun'
/
&inputp
lpaw=.true.,
pseudotype=3,
file_pseudopw='Cu.$fct-dn-kjpaw_psl.1.0.0.UPF',
author='ADC',
lloc=-1,
rcloc=1.9,
which_augfun='PSQ',
rmatch_augfun_nc=.true.,
nlcc=.true.,
new_core_ps=.true.,
rcore=1.0,
tm=.true.
/
6
4S 1 0 1.50 0.00 1.30 2.10 0.0
4S 1 0 0.00 6.10 1.30 2.10 0.0
4P 2 1 0.00 0.00 1.30 2.10 0.0
4P 2 1 0.00 6.30 1.30 2.10 0.0
3D 3 2 9.50 0.00 1.30 1.80 0.0
3D 3 2 0.00 -0.20 1.30 1.80 0.0
EOF
cat > Zn.$fct-dn-kjpaw_psl.1.0.0.in << EOF
&input
title='Zn',
zed=30.,
rel=$nrel,
config='[Ar] 4s2 4p0.3 3d9.7',
iswitch=3,
dft='$gfun'
/
&inputp
lpaw=.true.,
pseudotype=3,
file_pseudopw='Zn.$fct-dn-kjpaw_psl.1.0.0.UPF',
author='ADC',
lloc=-1,
rcloc=1.9,
which_augfun='PSQ',
rmatch_augfun_nc=.true.,
nlcc=.true.,
new_core_ps=.true.,
rcore=1.0,
tm=.true.
/
6
4S 1 0 2.00 0.00 1.20 2.20 0.0
4S 1 0 0.00 6.10 1.20 2.20 0.0
4P 2 1 0.30 0.00 1.20 2.20 0.0
4P 2 1 0.00 6.30 1.20 2.20 0.0
3D 3 2 9.70 0.00 1.20 1.70 0.0
3D 3 2 0.00 -0.80 1.20 1.70 0.0
EOF
cat > Ga.$fct-dnl-kjpaw_psl.1.0.0.in << EOF
&input
title='Ga',
zed=31.,
rel=$nrel,
config='[Ar] 4s2 4p1 3d10',
iswitch=3,
dft='$gfun'
/
&inputp
lpaw=.true.,
pseudotype=3,
file_pseudopw='Ga.$fct-dnl-kjpaw_psl.1.0.0.UPF',
author='ADC',
lloc=-1,
rcloc=1.9,
which_augfun='PSQ',
rmatch_augfun_nc=.true.,
nlcc=.true.,
new_core_ps=.true.,
rcore=1.1,
tm=.true.
/
6
4S 1 0 2.00 0.00 1.30 2.20 0.0
4S 1 0 0.00 6.10 1.30 2.20 0.0
4P 2 1 1.00 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 1.70 0.0
3D 3 2 0.00 -1.30 1.30 1.70 0.0
EOF
cat > Ge.$fct-n-kjpaw_psl.1.0.0.in << EOF
&input
title='Ge',
zed=32.,
rel=$nrel,
config='[Ar] 4s2 4p2 3d10 4d-1',
iswitch=3,
dft='$gfun'
/
&inputp
lpaw=.true.,
pseudotype=3,
file_pseudopw='Ge.$fct-n-kjpaw_psl.1.0.0.UPF',
author='ADC',
lloc=2,
which_augfun='PSQ',
rmatch_augfun_nc=.true.,
nlcc=.true.,
new_core_ps=.true.,
rcore=1.8,
tm=.true.
/
5
4S 1 0 2.00 0.00 1.50 1.70 0.0
4S 1 0 0.00 0.30 1.50 1.70 0.0
4P 2 1 2.00 0.00 1.50 2.00 0.0
4P 2 1 0.00 0.30 1.50 2.00 0.0
4D 3 2 -2.00 0.50 2.20 2.20 0.0
EOF
cat > As.$fct-n-kjpaw_psl.1.0.0.in << EOF
&input
title='As',
zed=33.,
rel=$nrel,
config='[Ar] 4s2 4p3 3d10 4d-1',
iswitch=3,
dft='$gfun'
/
&inputp
lpaw=.true.,
pseudotype=3,
file_pseudopw='As.$fct-n-kjpaw_psl.1.0.0.UPF',
author='ADC',
lloc=2,
which_augfun='PSQ',
rmatch_augfun_nc=.true.,
nlcc=.true.,
new_core_ps=.true.,
rcore=1.5,
tm=.true.
/
5
4S 1 0 2.00 0.00 1.60 1.80 0.0
4S 1 0 0.00 0.40 1.60 1.80 0.0
4P 2 1 3.00 0.00 1.60 2.00 0.0
4P 2 1 0.00 0.40 1.60 2.00 0.0
4D 3 2 -2.00 0.50 2.00 2.00 0.0
EOF
cat > Se.$fct-n-kjpaw_psl.1.0.0.in << EOF
&input
title='Se',
zed=34.,
rel=$nrel,
config='[Ar] 4s2 4p4 3d10 4d-1',
iswitch=3,
dft='$gfun'
/
&inputp
lpaw=.true.,
pseudotype=3,
file_pseudopw='Se.$fct-n-kjpaw_psl.1.0.0.UPF',
author='ADC',
lloc=2,
which_augfun='PSQ',
rmatch_augfun_nc=.true.,
nlcc=.true.,
new_core_ps=.true.,
rcore=1.8,
tm=.true.
/
5
4S 1 0 2.00 0.00 1.50 1.90 0.0
4S 1 0 0.00 0.30 1.50 1.90 0.0
4P 2 1 4.00 0.00 1.50 1.90 0.0
4P 2 1 0.00 0.30 1.50 1.90 0.0
4D 3 2 -2.00 0.50 1.90 1.90 0.0
EOF
cat > Br.$fct-n-kjpaw_psl.1.0.0.in << EOF
&input
title='Br',
zed=35.,
rel=$nrel,
config='[Ar] 4s2 4p5 3d10 4d-1',
iswitch=3,
dft='$gfun'
/
&inputp
lpaw=.true.,
pseudotype=3,
file_pseudopw='Br.$fct-n-kjpaw_psl.1.0.0.UPF',
author='ADC',
lloc=2,
which_augfun='PSQ',
rmatch_augfun_nc=.true.,
nlcc=.true.,
new_core_ps=.true.,
rcore=1.6,
tm=.true.
/
5
4S 1 0 2.00 0.00 1.20 1.50 0.0
4S 1 0 0.00 6.30 1.20 1.50 0.0
4P 2 1 5.00 0.00 1.40 1.70 0.0
4P 2 1 0.00 6.30 1.40 1.70 0.0
4D 3 2 -2.00 0.50 1.70 1.70 0.0
EOF
cat > Pd.$fct-n-kjpaw_psl.1.0.0.in << EOF
&input
title='Pd',
zed=46.,
rel=$nrel,
config='[Kr] 5s1 5p0 4d9',
iswitch=3,
dft='$gfun'
/
&inputp
lpaw=.true.,
pseudotype=3,
file_pseudopw='Pd.$fct-n-kjpaw_psl.1.0.0.UPF',
author='ADC',
lloc=-1,
rcloc=2.2,
which_augfun='PSQ',
rmatch_augfun_nc=.true.,
nlcc=.true.,
new_core_ps=.true.,
rcore=1.8,
tm=.true.
/
6
5S 1 0 1.00 0.00 2.00 2.40 0.0
5S 1 0 0.00 4.00 2.00 2.40 0.0
5P 2 1 0.00 0.00 2.00 2.60 0.0
5P 2 1 0.00 3.50 2.00 2.60 0.0
4D 3 2 9.00 0.00 0.90 1.90 0.0
4D 3 2 0.00 0.05 0.90 1.90 0.0
EOF
cat > Ag.$fct-n-kjpaw_psl.1.0.0.in << EOF
&input
title='Ag',
zed=47.,
rel=$nrel,
config='[Kr] 5s1.5 5p0 4d9.5',
iswitch=3,
dft='$gfun'
/
&inputp
lpaw=.true.,
pseudotype=3,
file_pseudopw='Ag.$fct-n-kjpaw_psl.1.0.0.UPF',
author='ADC',
lloc=-1,
rcloc=2.4,
which_augfun='PSQ',
rmatch_augfun_nc=.true.,
nlcc=.true.,
new_core_ps=.true.,
rcore=1.8,
tm=.true.
/
6
5S 1 0 1.50 0.00 1.60 2.20 0.0
5S 1 0 0.00 6.50 1.60 2.20 0.0
5P 2 1 0.00 0.00 1.60 2.20 0.0
5P 2 1 0.00 6.00 1.60 2.20 0.0
4D 3 2 9.50 0.00 1.60 1.70 0.0
4D 3 2 0.00 0.03 1.60 1.70 0.0
EOF
cat > Cd.$fct-n-kjpaw_psl.1.0.0.in << EOF
&input
title='Cd',
zed=48.,
rel=$nrel,
config='[Kr] 5s2 5p0.5 4d9.5',
iswitch=3,
dft='$gfun'
/
&inputp
lpaw=.true.,
pseudotype=3,
file_pseudopw='Cd.$fct-n-kjpaw_psl.1.0.0.UPF',
author='ADC',
lloc=-1,
rcloc=2.4,
which_augfun='PSQ',
rmatch_augfun_nc=.true.,
nlcc=.true.,
new_core_ps=.true.,
rcore=1.8,
tm=.true.
/
6
5S 1 0 2.00 0.00 1.60 2.30 0.0
5S 1 0 0.00 6.00 1.60 2.30 0.0
5P 2 1 0.50 0.00 1.60 2.30 0.0
5P 2 1 0.00 8.00 1.60 2.30 0.0
4D 3 2 9.50 0.00 0.75 1.80 0.0
4D 3 2 0.00 4.30 0.75 1.80 0.0
EOF
cat > Sb.$fct-n-kjpaw_psl.1.0.0.in << EOF
&input
title='Sb',
zed=51.,
rel=$nrel,
config='[Kr] 5s2 5p3 4d10 5d-1',
iswitch=3,
dft='$gfun'
/
&inputp
lpaw=.true.,
pseudotype=3,
file_pseudopw='Sb.$fct-n-kjpaw_psl.1.0.0.UPF',
author='ADC',
lloc=-1,
rcloc=2.1,
which_augfun='PSQ',
rmatch_augfun_nc=.true.,
nlcc=.true.,
new_core_ps=.true.,
rcore=2.0,
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 3.00 0.00 1.70 2.50 0.0
5P 2 1 0.00 6.30 1.70 2.50 0.0
5D 3 2 0.00 0.50 1.70 2.60 0.0
5D 3 2 0.00 4.30 1.70 2.60 0.0
EOF
cat > Te.$fct-n-kjpaw_psl.1.0.0.in << EOF
&input
title='Te',
zed=52.,
rel=$nrel,
config='[Kr] 5s2 5p4 4d10 5d-1',
iswitch=3,
dft='$gfun'
/
&inputp
lpaw=.true.,
pseudotype=3,
file_pseudopw='Te.$fct-n-kjpaw_psl.1.0.0.UPF',
author='ADC',
lloc=-1,
rcloc=2.1,
which_augfun='PSQ',
rmatch_augfun_nc=.true.,
nlcc=.true.,
new_core_ps=.true.,
rcore=1.8,
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 1.60 2.30 0.0
5P 2 1 0.00 6.30 1.60 2.30 0.0
5D 3 2 0.00 0.50 1.60 2.40 0.0
5D 3 2 0.00 4.30 1.60 2.40 0.0
EOF
cat > I.$fct-n-kjpaw_psl.1.0.0.in << EOF
&input
title='I',
zed=53.,
rel=$nrel,
config='[Kr] 5s2 5p5 4d10 5d-1',
iswitch=3,
dft='$gfun'
/
&inputp
lpaw=.true.,
pseudotype=3,
file_pseudopw='I.$fct-n-kjpaw_psl.1.0.0.UPF',
author='ADC',
lloc=-1,
rcloc=2.1,
which_augfun='PSQ',
rmatch_augfun_nc=.true.,
nlcc=.true.,
new_core_ps=.true.,
rcore=1.8,
tm=.true.
/
6
5S 1 0 2.00 0.00 1.50 1.80 0.0
5S 1 0 0.00 6.30 1.50 1.80 0.0
5P 2 1 5.00 0.00 1.80 2.00 0.0
5P 2 1 0.00 6.30 1.80 2.00 0.0
5D 3 2 0.00 0.50 1.60 2.10 0.0
5D 3 2 0.00 4.30 1.60 2.10 0.0
EOF
cat > Cs.$fct-spnl-kjpaw_psl.1.0.0.in << EOF
&input
title='Cs',
zed=55.,
rel=$nrel,
config='[Xe] 4f14 6s1 6p0 5d0',
iswitch=3,
dft='$gfun'
/
&inputp
lpaw=.true.,
pseudotype=3,
file_pseudopw='Cs.$fct-spnl-kjpaw_psl.1.0.0.UPF',
author='ADC',
lloc=-1,
rcloc=1.6,
which_augfun='PSQ',
rmatch_augfun_nc=.true.,
nlcc=.true.,
new_core_ps=.true.,
rcore=1.6,
tm=.true.
/
6
5S 1 0 2.00 0.00 1.50 1.80 0.0
6S 2 0 1.00 0.00 1.50 1.80 0.0
5P 2 1 6.00 0.00 1.70 2.30 0.0
6P 3 1 0.00 4.00 1.70 2.30 0.0
5D 3 2 -2.00 0.30 1.50 2.10 0.0
5D 3 2 -2.00 4.30 1.50 2.10 0.0
EOF
cat > Ce.$fct-spdn-kjpaw_psl.1.0.0.in << EOF
&input
title='Ce',
zed=58.0,
rel=$nrel,
config='[Xe] 4f1 5d1.0 6s1.5 6p0.5',
iswitch=3,
dft='$gfun'
/
&inputp
lpaw=.true.,
pseudotype=3,
file_pseudopw='Ce.$fct-spdn-kjpaw_psl.1.0.0.UPF',
author='ADC',
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 1.30 1.70 0.0
6S 2 0 1.50 0.00 1.30 1.70 0.0
5P 2 1 6.00 0.00 1.40 1.90 0.0
6P 3 1 0.50 0.00 1.40 1.90 0.0
5D 3 2 1.00 0.00 1.50 1.80 0.0
5D 3 2 0.00 2.00 1.50 1.80 0.0
EOF
cat > Pr.$fct-spdn-kjpaw_psl.1.0.0.in << EOF
&input
title='Pr',
zed=59.0,
rel=$nrel,
config='[Xe] 4f2.0 5d1.0 6s1.5 6p0.5',
iswitch=3,
dft='$gfun'
/
&inputp
lpaw=.true.,
pseudotype=3,
file_pseudopw='Pr.$fct-spdn-kjpaw_psl.1.0.0.UPF',
author='ADC',
lloc=-1,
rcloc=2.0,
which_augfun='PSQ',
rmatch_augfun_nc=.true.,
nlcc=.true.,
new_core_ps=.true.,
rcore=1.4,
tm=.true.
/
6
5S 1 0 2.00 0.00 1.30 1.60 0.0
6S 2 0 1.50 0.00 1.30 1.60 0.0
5P 2 1 6.00 0.00 1.40 1.80 0.0
6P 3 1 0.50 0.00 1.40 1.80 0.0
5D 3 2 1.00 0.00 1.10 1.70 0.0
5D 3 2 0.00 2.00 1.10 1.70 0.0
EOF
cat > Nd.$fct-spdn-kjpaw_psl.1.0.0.in << EOF