/
paw_ps_high.job
executable file
·3620 lines (3509 loc) · 73.8 KB
/
paw_ps_high.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 > H.$fct-kjpaw_psl.1.0.0.in << EOF
&input
title='H',
zed=1.,
rel=$nrel,
config='1s1 2p-2',
iswitch=3,
dft='$gfun'
/
&inputp
lpaw=.true.,
pseudotype=3,
file_pseudopw='H.$fct-kjpaw_psl.1.0.0.UPF',
author='Lorenzo Paulatto',
lloc=1,
which_augfun='PSQ',
rmatch_augfun_nc=.true.,
tm=.true.
/
3
1S 1 0 1.00 0.00 0.80 1.00 0.0
1S 1 0 0.00 0.05 0.80 1.00 0.0
2P 2 1 -1.00 0.05 0.75 0.75 0.0
EOF
cat > He.$fct-kjpaw_psl.1.0.0.in << EOF
&input
title='He',
zed=2.,
rel=$nrel,
config='1s2 2p-2',
iswitch=3,
dft='$gfun'
/
&inputp
lpaw=.true.,
pseudotype=3,
file_pseudopw='He.$fct-kjpaw_psl.1.0.0.UPF',
author='ADC',
lloc=-1,
rcloc=0.6
which_augfun='PSQ',
rmatch_augfun_nc=.true.,
tm=.true.
/
2
1S 1 0 2.00 0.00 0.90 1.10 0.0
1S 1 0 0.00 0.05 0.90 1.10 0.0
EOF
cat > Li.$fct-s-kjpaw_psl.1.0.0.in << EOF
&input
title='Li',
zed=3.,
rel=$nrel,
config='[He] 2s1 2p0',
iswitch=3,
dft='$gfun'
/
&inputp
lpaw=.true.,
pseudotype=3,
file_pseudopw='Li.$fct-s-kjpaw_psl.1.0.0.UPF',
author='ADC',
lloc=-1,
rcloc=0.6
which_augfun='PSQ',
rmatch_augfun_nc=.true.,
tm=.true.
/
4
1S 1 0 2.00 0.00 0.80 1.00 0.0
2S 2 0 1.00 0.00 0.80 1.00 0.0
2P 2 1 0.00 0.00 0.85 1.20 0.0
2P 2 1 0.00 1.00 0.85 1.20 0.0
EOF
cat > Be.$fct-s-kjpaw_psl.1.0.0.in << EOF
&input
title='Be',
zed=4.,
rel=$nrel,
config='[He] 2s2 2p0',
iswitch=3,
dft='$gfun'
/
&inputp
lpaw=.true.,
pseudotype=3,
file_pseudopw='Be.$fct-s-kjpaw_psl.1.0.0.UPF',
author='ADC',
lloc=-1,
rcloc=0.7
which_augfun='PSQ',
rmatch_augfun_nc=.true.,
tm=.true.
/
4
1S 1 0 2.00 0.00 0.70 1.20 0.0
2S 2 0 2.00 0.00 0.70 1.20 0.0
2P 2 1 0.00 0.00 0.90 1.00 0.0
2P 2 1 0.00 1.50 0.90 1.00 0.0
EOF
cat > B.$fct-n-kjpaw_psl.1.0.0.in << EOF
&input
title='B',
zed=5.,
rel=$nrel,
config='[He] 2s2 2p1',
iswitch=3,
dft='$gfun'
/
&inputp
lpaw=.true.,
pseudotype=3,
file_pseudopw='B.$fct-n-kjpaw_psl.1.0.0.UPF',
author='ADC',
lloc=-1,
rcloc=1.2
which_augfun='PSQ',
rmatch_augfun_nc=.true.,
nlcc=.true.,
new_core_ps=.true.,
rcore=0.9,
tm=.true.
/
4
2S 1 0 2.00 0.00 1.00 1.20 0.0
2S 1 0 0.00 3.00 1.00 1.20 0.0
2P 2 1 1.00 0.00 1.00 1.40 0.0
2P 2 1 0.00 1.50 1.00 1.40 0.0
EOF
cat > C.$fct-n-kjpaw_psl.1.0.0.in << EOF
&input
title='C',
zed=6.,
rel=$nrel,
config='[He] 2s2 2p2',
iswitch=3,
dft='$gfun'
/
&inputp
lpaw=.true.,
pseudotype=3,
file_pseudopw='C.$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=0.7,
tm=.true.
/
4
2S 1 0 2.00 0.00 1.00 1.20 0.0
2S 1 0 0.00 3.00 1.00 1.20 0.0
2P 2 1 2.00 0.00 0.90 1.40 0.0
2P 2 1 0.00 0.05 0.90 1.40 0.0
EOF
cat > N.$fct-n-kjpaw_psl.1.0.0.in << EOF
&input
title='N',
zed=7.,
rel=$nrel,
config='[He] 2s2 2p3',
iswitch=3,
dft='$gfun'
/
&inputp
lpaw=.true.,
pseudotype=3,
file_pseudopw='N.$fct-n-kjpaw_psl.1.0.0.UPF',
author='ADC',
lloc=-1,
rcloc=1.2
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 2.00 1.00 1.30 0.0
2P 2 1 3.00 0.00 0.90 1.35 0.0
2P 2 1 0.00 0.05 0.90 1.35 0.0
EOF
cat > O.$fct-n-kjpaw_psl.1.0.0.in << EOF
&input
title='O',
zed=8.,
rel=$nrel,
config='[He] 2s2 2p4',
iswitch=3,
dft='$gfun'
/
&inputp
lpaw=.true.,
pseudotype=3,
file_pseudopw='O.$fct-n-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 1.35 0.0
2P 2 1 0.00 0.05 0.90 1.35 0.0
EOF
cat > F.$fct-n-kjpaw_psl.1.0.0.in << EOF
&input
title='F',
zed=9.,
rel=$nrel,
config='[He] 2s2 2p5',
iswitch=3,
dft='$gfun'
/
&inputp
lpaw=.true.,
pseudotype=3,
file_pseudopw='F.$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=0.7,
tm=.true.
/
4
2S 1 0 2.00 0.00 1.00 1.30 0.0
2S 1 0 0.00 0.40 1.00 1.30 0.0
2P 2 1 5.00 0.00 0.90 1.40 0.0
2P 2 1 0.00 0.15 0.90 1.40 0.0
EOF
cat > Ne.$fct-n-kjpaw_psl.1.0.0.in << EOF
&input
title='Ne',
zed=10.,
rel=$nrel,
config='[He] 2s2 2p6',
iswitch=3,
dft='$gfun'
/
&inputp
lpaw=.true.,
pseudotype=3,
file_pseudopw='Ne.$fct-n-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=0.8,
tm=.true.
/
4
2S 1 0 2.00 0.00 1.00 1.40 0.0
2S 1 0 0.00 0.40 1.00 1.40 0.0
2P 2 1 6.00 0.00 1.00 1.40 0.0
2P 2 1 0.00 0.05 1.00 1.40 0.0
EOF
cat > Na.$fct-spn-kjpaw_psl.1.0.0.in << EOF
&input
title='Na',
zed=11.,
rel=$nrel,
config='[Ne] 3s1 3p0',
iswitch=3,
dft='$gfun'
/
&inputp
lpaw=.true.,
pseudotype=3,
file_pseudopw='Na.$fct-spn-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 5.00 0.90 1.30 0.0
EOF
cat > Mg.$fct-spn-kjpaw_psl.1.0.0.in << EOF
&input
title='Mg',
zed=12.,
rel=$nrel,
config='[Ne] 3s2.0 3p0 ',
iswitch=3,
dft='$gfun'
/
&inputp
lpaw=.true.,
pseudotype=3,
file_pseudopw='Mg.$fct-spn-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=0.5,
tm=.true.
/
4
2S 1 0 2.00 0.00 0.70 0.90 0.0
3S 2 0 2.00 0.00 0.70 0.90 0.0
2P 2 1 6.00 0.00 0.90 1.40 0.0
3P 3 1 0.00 0.00 0.90 1.40 0.0
EOF
cat > Al.$fct-n-kjpaw_psl.1.0.0.in << EOF
&input
title='Al',
zed=13.,
rel=$nrel,
config='[Ne] 3s2 3p1 3d-1',
iswitch=3,
dft='$gfun'
/
&inputp
lpaw=.true.,
pseudotype=3,
file_pseudopw='Al.$fct-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=1.8,
tm=.true.
/
6
3S 1 0 2.00 0.00 1.70 1.90 0.0
3S 1 0 0.00 6.00 1.70 1.90 0.0
3P 2 1 1.00 0.00 1.70 2.00 0.0
3P 2 1 0.00 3.50 1.70 2.00 0.0
3D 3 2 0.00 0.10 1.70 1.90 0.0
3D 3 2 0.00 0.30 1.70 1.90 0.0
EOF
cat > Si.$fct-n-kjpaw_psl.1.0.0.in << EOF
&input
title='Si',
zed=14.,
rel=$nrel,
config='[Ne] 3s2 3p2 3d-1',
iswitch=3,
dft='$gfun'
/
&inputp
lpaw=.true.,
pseudotype=3,
file_pseudopw='Si.$fct-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=1.3,
tm=.true.
/
6
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 1.60 1.80 0.0
3D 3 2 0.00 0.30 1.60 1.80 0.0
EOF
cat > P.$fct-n-kjpaw_psl.1.0.0.in << EOF
&input
title='P',
zed=15.,
rel=$nrel,
config='[Ne] 3s2 3p3 3d-1',
iswitch=3,
dft='$gfun'
/
&inputp
lpaw=.true.,
pseudotype=3,
file_pseudopw='P.$fct-n-kjpaw_psl.1.0.0.UPF',
author='ADC',
lloc=-1,
rcloc=1.8,
which_augfun='PSQ',
rmatch_augfun_nc=.true.,
nlcc=.true.,
new_core_ps=.true.,
rcore=1.5,
tm=.true.
/
6
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 0.10 1.50 1.80 0.0
3D 3 2 0.00 0.30 1.50 1.80 0.0
EOF
cat > S.$fct-n-kjpaw_psl.1.0.0.in << EOF
&input
title='S',
zed=16.,
rel=$nrel,
config='[Ne] 3s2 3p4 3d-1',
iswitch=3,
dft='$gfun'
/
&inputp
lpaw=.true.,
pseudotype=3,
file_pseudopw='S.$fct-n-kjpaw_psl.1.0.0.UPF',
author='ADC',
lloc=-1,
rcloc=1.8,
which_augfun='PSQ',
rmatch_augfun_nc=.true.,
nlcc=.true.,
new_core_ps=.true.,
rcore=1.5,
tm=.true.
/
6
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 0.10 1.50 1.70 0.0
3D 3 2 0.00 0.30 1.50 1.70 0.0
EOF
cat > Cl.$fct-n-kjpaw_psl.1.0.0.in << EOF
&input
title='Cl',
zed=17.,
rel=$nrel,
config='[Ne] 3s2 3p5 3d-1',
iswitch=3,
dft='$gfun'
/
&inputp
lpaw=.true.,
pseudotype=3,
file_pseudopw='Cl.$fct-n-kjpaw_psl.1.0.0.UPF',
author='ADC',
lloc=-1,
rcloc=1.8,
which_augfun='PSQ',
rmatch_augfun_nc=.true.,
nlcc=.true.,
new_core_ps=.true.,
rcore=1.0,
tm=.true.
/
6
3S 1 0 2.00 0.00 1.20 1.60 0.0
3S 1 0 0.00 6.20 1.20 1.60 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 0.10 1.30 1.60 0.0
3D 3 2 0.00 0.30 1.30 1.60 0.0
EOF
cat > Ar.$fct-n-kjpaw_psl.1.0.0.in << EOF
&input
title='Ar',
zed=18.,
rel=$nrel,
config='[Ne] 3s2 3p6 3d-1',
iswitch=3,
dft='$gfun'
/
&inputp
lpaw=.true.,
pseudotype=3,
file_pseudopw='Ar.$fct-n-kjpaw_psl.1.0.0.UPF',
author='ADC',
lloc=-1,
rcloc=1.8,
which_augfun='PSQ',
rmatch_augfun_nc=.true.,
nlcc=.true.,
new_core_ps=.true.,
rcore=1.2,
tm=.true.
/
6
3S 1 0 2.00 0.00 1.20 1.50 0.0
3S 1 0 0.00 5.00 1.20 1.50 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 0.10 1.40 1.50 0.0
3D 3 2 0.00 0.30 1.40 1.50 0.0
EOF
cat > K.$fct-spn-kjpaw_psl.1.0.0.in << EOF
&input
title='K',
zed=19.,
rel=$nrel,
config='[Ar] 4s1 4p0 3d-1',
iswitch=3,
dft='$gfun'
/
&inputp
lpaw=.true.,
pseudotype=3,
file_pseudopw='K.$fct-spn-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=1.0,
tm=.true.
/
6
3S 1 0 2.00 0.00 1.20 1.30 0.0
4S 2 0 1.00 0.00 1.20 1.30 0.0
3P 2 1 6.00 0.00 1.40 1.60 0.0
4P 3 1 0.00 0.00 1.40 1.60 0.0
3D 3 2 0.00 0.05 1.20 1.70 0.0
3D 3 2 0.00 1.00 1.20 1.70 0.0
EOF
cat > Ca.$fct-spn-kjpaw_psl.1.0.0.in << EOF
&input
title='Ca',
zed=20.,
rel=$nrel,
config='[Ar] 4s2 4p0 3d-1',
iswitch=3,
dft='$gfun'
/
&inputp
lpaw=.true.,
pseudotype=3,
file_pseudopw='Ca.$fct-spn-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=1.0,
tm=.true.
/
6
3S 1 0 2.00 0.00 1.20 1.30 0.0
4S 2 0 2.00 0.00 1.20 1.30 0.0
3P 2 1 6.00 0.00 1.40 1.60 0.0
4P 3 1 0.00 0.00 1.40 1.60 0.0
3D 3 2 0.00 0.05 1.20 1.70 0.0
3D 3 2 0.00 1.00 1.20 1.70 0.0
EOF
cat > Sc.$fct-spn-kjpaw_psl.1.0.0.in << EOF
&input
title='Sc',
zed=21.,
rel=$nrel,
config='[Ar] 4s2 4p0 3d1',
iswitch=3,
dft='$gfun'
/
&inputp
lpaw=.true.,
pseudotype=3,
file_pseudopw='Sc.$fct-spn-kjpaw_psl.1.0.0.UPF',
author='ADC',
lloc=-1,
rcloc=1.2,
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 0.90 1.30 0.0
4S 2 0 2.00 0.00 0.90 1.30 0.0
3P 2 1 6.00 0.00 0.90 1.45 0.0
4P 3 1 0.00 7.00 0.90 1.45 0.0
3D 3 2 1.00 0.00 1.00 1.50 0.0
3D 3 2 0.00 6.00 1.00 1.50 0.0
EOF
cat > Ti.$fct-spn-kjpaw_psl.1.0.0.in << EOF
&input
title='Ti',
zed=22.,
rel=$nrel,
config='[Ar] 4s2 4p0 3d2',
iswitch=3,
dft='$gfun'
/
&inputp
lpaw=.true.,
pseudotype=3,
file_pseudopw='Ti.$fct-spn-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=0.8,
tm=.true.
/
6
3S 1 0 2.00 0.00 0.85 1.30 0.0
4S 2 0 2.00 0.00 0.85 1.30 0.0
3P 2 1 6.00 0.00 0.80 1.60 0.0
4P 3 1 0.00 4.00 0.80 1.60 0.0
3D 3 2 2.00 0.00 0.80 1.50 0.0
3D 3 2 0.00 0.05 0.80 1.50 0.0
EOF
cat > V.$fct-spn-kjpaw_psl.1.0.0.in << EOF
&input
title='V',
zed=23.,
rel=$nrel,
config='[Ar] 4s2 4p0 3d3',
iswitch=3,
dft='$gfun'
/
&inputp
lpaw=.true.,
pseudotype=3,
file_pseudopw='V.$fct-spn-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 1.55 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 1.50 0.0
3D 3 2 0.00 5.00 1.00 1.50 0.0
EOF
cat > Cr.$fct-spn-kjpaw_psl.1.0.0.in << EOF
&input
title='Cr',
zed=24.,
rel=$nrel,
config='[Ar] 4s2 4p0 3d4',
iswitch=3,
dft='$gfun'
/
&inputp
lpaw=.true.,
pseudotype=3,
file_pseudopw='Cr.$fct-spn-kjpaw_psl.1.0.0.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
3S 1 0 2.00 0.00 0.75 1.53 0.0
4S 2 0 2.00 0.00 0.75 1.53 0.0
3P 2 1 6.00 0.00 1.00 1.35 0.0
4P 3 1 0.00 7.00 1.00 1.35 0.0
3D 3 2 4.00 0.00 1.10 1.65 0.0
3D 3 2 0.00 0.05 1.10 1.65 0.0
EOF
cat > Mn.$fct-spn-kjpaw_psl.1.0.0.in << EOF
&input
title='Mn',
zed=25.,
rel=$nrel,
config='[Ar] 4s2 4p0 3d5',
iswitch=3,
dft='$gfun'
/
&inputp
lpaw=.true.,
pseudotype=3,
file_pseudopw='Mn.$fct-spn-kjpaw_psl.1.0.0.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
3S 1 0 2.00 0.00 0.65 1.40 0.0
4S 2 0 2.00 0.00 0.65 1.40 0.0
3P 2 1 6.00 0.00 0.85 1.30 0.0
4P 3 1 0.00 7.00 0.85 1.30 0.0
3D 3 2 5.00 0.00 1.00 1.55 0.0
3D 3 2 0.00 0.05 1.00 1.55 0.0
EOF
cat > Fe.$fct-spn-kjpaw_psl.1.0.0.in << EOF
&input
title='Fe',
zed=26.,
rel=$nrel,
config='[Ar] 4s2 4p0 3d6',
iswitch=3,
dft='$gfun'
/
&inputp
lpaw=.true.,
pseudotype=3,
file_pseudopw='Fe.$fct-spn-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 0.70 1.20 0.0
4S 2 0 2.00 0.00 0.70 1.20 0.0
3P 2 1 6.00 0.00 1.00 1.30 0.0
4P 3 1 0.00 6.00 1.00 1.30 0.0
3D 3 2 6.00 0.00 1.00 1.40 0.0
3D 3 2 0.00 4.50 1.00 1.40 0.0
EOF
cat > Co.$fct-spn-kjpaw_psl.1.0.0.in << EOF
&input
title='Co',
zed=27.,
rel=$nrel,
config='[Ar] 4s2 4p0 3d7',
iswitch=3,
dft='$gfun'
/
&inputp
lpaw=.true.,
pseudotype=3,
file_pseudopw='Co.$fct-spn-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 1.00 1.20 0.0
4S 2 0 2.00 0.00 1.00 1.20 0.0
3P 2 1 6.00 0.00 1.00 1.20 0.0
4P 3 1 0.00 7.00 1.00 1.20 0.0
3D 3 2 7.00 0.00 1.00 1.40 0.0
3D 3 2 0.00 4.50 1.00 1.40 0.0
EOF
cat > Ni.$fct-spn-kjpaw_psl.1.0.0.in << EOF
&input
title='Ni',
zed=28.,
rel=$nrel,
config='[Ar] 4s2 4p0 3d8',
iswitch=3,
dft='$gfun'
/
&inputp
lpaw=.true.,
pseudotype=3,
file_pseudopw='Ni.$fct-spn-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 0.80 1.20 0.0
4S 2 0 2.00 0.00 0.80 1.20 0.0
3P 2 1 6.00 0.00 1.00 1.20 0.0
4P 3 1 0.00 7.00 1.00 1.20 0.0
3D 3 2 8.00 0.00 1.00 1.40 0.0
3D 3 2 0.00 4.00 1.00 1.40 0.0
EOF
cat > Cu.$fct-spn-kjpaw_psl.1.0.0.in << EOF
&input
title='Cu',
zed=29.,
rel=$nrel,
config='[Ar] 4s1 4p0 3d10',
iswitch=3,
dft='$gfun'
/
&inputp
lpaw=.true.,
pseudotype=3,
file_pseudopw='Cu.$fct-spn-kjpaw_psl.1.0.0.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
3S 1 0 2.00 0.00 1.00 1.25 0.0
4S 2 0 1.00 0.00 1.00 1.25 0.0
3P 2 1 6.00 0.00 1.10 1.20 0.0
4P 3 1 0.00 7.00 1.10 1.20 0.0
3D 3 2 10.00 0.00 1.10 1.45 0.0
3D 3 2 0.00 0.05 1.10 1.45 0.0
EOF
cat > Zn.$fct-spn-kjpaw_psl.1.0.0.in << EOF
&input
title='Zn',
zed=30.,
rel=$nrel,
config='[Ar] 4s2 4p0 3d10',
iswitch=3,
dft='$gfun'
/
&inputp
lpaw=.true.,
pseudotype=3,
file_pseudopw='Zn.$fct-spn-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 0.80 1.25 0.0
4S 2 0 2.00 0.00 0.80 1.25 0.0
3P 2 1 6.00 0.00 1.00 1.20 0.0
4P 3 1 0.00 7.00 1.00 1.20 0.0
3D 3 2 10.00 0.00 1.00 1.40 0.0
3D 3 2 0.00 0.05 1.00 1.40 0.0
EOF
cat > Ga.$fct-dn-kjpaw_psl.1.0.0.in << EOF
&input
title='Ga',
zed=31.,
rel=$nrel,
config='[Ar] 4s2 4p1 3d10',
iswitch=3,
dft='$gfun'
/
&inputp
lpaw=.true.,
pseudotype=3,
file_pseudopw='Ga.$fct-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=1.2,
tm=.true.
/
6
4S 1 0 2.00 0.00 1.30 1.90 0.0
4S 1 0 0.00 6.00 1.30 1.90 0.0
4P 2 1 1.00 0.00 2.00 2.20 0.0
4P 2 1 0.00 6.00 2.00 2.20 0.0
3D 3 2 10.00 0.00 1.30 1.90 0.0
3D 3 2 0.00 0.05 1.30 1.90 0.0
EOF
cat > Ge.$fct-dn-kjpaw_psl.1.0.0.in << EOF
&input
title='Ge',
zed=32.,
rel=$nrel,
config='[Ar] 4s2 4p2 3d10',
iswitch=3,
dft='$gfun'
/
&inputp
lpaw=.true.,
pseudotype=3,
file_pseudopw='Ge.$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=1.2,
tm=.true.
/
6
4S 1 0 2.00 0.00 1.30 1.70 0.0
4S 1 0 0.00 6.00 1.30 1.70 0.0
4P 2 1 2.00 0.00 1.80 1.90 0.0
4P 2 1 0.00 6.00 1.80 1.90 0.0
3D 3 2 10.00 0.00 1.30 1.70 0.0
3D 3 2 0.00 0.05 1.30 1.70 0.0
EOF
cat > As.$fct-dn-kjpaw_psl.1.0.0.in << EOF
&input
title='As',
zed=33.,
rel=$nrel,