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paw_ps_collection.job
executable file
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paw_ps_collection.job
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#!/bin/bash
#!
#! Copyright (C) 2010-2013 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 > Ag.$fct-dn-kjpaw_psl.0.1.in << EOF
&input
title='Ag',
zed=47.,
rel=$nrel,
config='[Kr] 4d9.5 5s1.5 5p0.0',
iswitch=3,
dft='$gfun'
/
&inputp
lpaw=.true.,
pseudotype=3,
file_pseudopw='Ag.$fct-dn-kjpaw_psl.0.1.UPF',
author='ADC',
lloc=-1,
rcloc=2.4,
which_augfun='PSQ',
rmatch_augfun=1.6,
nlcc=.true.,
tm=.true.
/
6
5S 1 0 1.50 0.00 2.20 2.30 0.0
5S 1 0 0.00 6.50 2.20 2.30 0.0
5P 2 1 0.00 0.00 2.20 2.30 0.0
5P 2 1 0.00 6.00 2.20 2.30 0.0
4D 3 2 9.50 0.00 1.70 1.90 0.0
4D 3 2 0.00 4.30 1.70 1.90 0.0
EOF
if [ $nrel = 2 ]
then
cat > Al.$fct-n-kjpaw_psl.0.2.2.in << EOF
&input
title='Al',
zed=13.0,
rel=$nrel,
config='[Ne] 3s2 3p1 3d-2.0 4f-2.0',
iswitch=3,
dft='$gfun'
/
&inputp
lpaw=.true.,
pseudotype=3,
file_pseudopw='Al.$fct-n-kjpaw_psl.0.2.2.UPF',
author='ADC',
lloc=2,
which_augfun='PSQ',
rmatch_augfun=1.8,
nlcc=.true.,
tm=.true.
/
5
3S 1 0 2.00 0.00 2.00 2.20 0.0
3S 1 0 0.00 6.20 1.40 2.20 0.0
3P 2 1 1.00 0.00 2.00 2.10 0.0
3P 2 1 0.00 6.20 1.40 2.10 0.0
3D 3 2 -2.00 -0.30 1.90 1.90 0.0
EOF
else
cat > Al.$fct-n-kjpaw_psl.0.1.in << EOF
&input
title='Al',
zed=13.0,
rel=$nrel,
config='[Ne] 3s2 3p1 3d-2.0 4f-2.0',
iswitch=3,
dft='$gfun'
/
&inputp
lpaw=.true.,
pseudotype=3,
file_pseudopw='Al.$fct-n-kjpaw_psl.0.1.UPF',
author='ADC',
lloc=2,
which_augfun='PSQ',
rmatch_augfun=1.8,
nlcc=.true.,
tm=.true.
/
5
3S 1 0 2.00 0.00 2.00 2.10 0.0
3S 1 0 0.00 6.00 1.40 2.10 0.0
3P 2 1 1.00 0.00 2.00 2.10 0.0
3P 2 1 0.00 6.00 1.40 2.10 0.0
3D 3 2 -2.00 -0.30 1.90 1.90 0.0
EOF
fi
cat > Ar.$fct-n-kjpaw_psl.0.3.0.in << EOF
&input
title='Ar',
zed=18.0,
rel=$nrel,
config='[Ar] 3d-2',
iswitch=3,
dft='$gfun'
/
&inputp
lpaw=.true.,
pseudotype=3,
file_pseudopw='Ar.$fct-n-kjpaw_psl.0.3.0.UPF',
author='ADC',
lloc=2,
which_augfun='PSQ',
rmatch_augfun=1.0,
nlcc=.true.,
new_core_ps=.true.,
rcore=0.9,
tm=.true.
/
5
3S 1 0 2.00 0.00 1.60 1.80 0.0
3S 1 0 0.00 0.20 1.40 1.80 0.0
3P 2 1 6.00 0.00 1.90 2.10 0.0
3P 2 1 0.00 0.20 1.10 2.10 0.0
3D 3 2 -2.00 0.45 1.80 1.80 0.0
EOF
cat > As.$fct-n-kjpaw_psl.0.2.in << EOF
&input
title='As',
zed=33.,
rel=$nrel,
config='[Ar] 3d10.0 4s2.0 4p3.0 4d-2.0',
iswitch=3,
dft='$gfun'
/
&inputp
lpaw=.true.,
pseudotype=3,
file_pseudopw='As.$fct-n-kjpaw_psl.0.2.UPF',
author='ADC',
lloc=2,
which_augfun ='PSQ',
rmatch_augfun= 1.6,
nlcc=.true.,
new_core_ps=.true.,
rcore=1.6,
tm=.true.
/
5
4S 1 0 2.00 0.00 1.70 1.80 0.0
4S 1 0 0.00 0.40 1.70 1.80 0.0
4P 2 1 3.00 0.00 1.90 2.00 0.0
4P 2 1 0.00 0.40 1.90 2.00 0.0
4D 3 2 -2.00 0.50 2.00 2.00 0.0
EOF
cat > Au.$fct-dn-kjpaw_psl.0.3.0.in << EOF
&input
title='Au',
zed=79.,
rel=$nrel,
config='[Xe] 4f14 5d10.0 6s1.0 6p0.0',
iswitch=3,
dft='$gfun'
/
&inputp
lpaw=.true.,
pseudotype=3,
file_pseudopw='Au.$fct-dn-kjpaw_psl.0.3.0.UPF',
author='ADC',
lloc=-2,
rcloc=2.4,
which_augfun='PSQ',
rmatch_augfun=1.00,
nlcc=.true.,
new_core_ps=.true.,
rcore=1.6,
tm=.true.
/
6
6S 1 0 1.00 0.00 1.90 2.30 0.0
6S 1 0 0.00 2.30 1.70 2.30 0.0
6P 2 1 0.00 0.00 2.00 2.40 0.0
6P 2 1 0.00 3.60 1.80 2.40 0.0
5D 3 2 10.00 0.00 1.80 2.20 0.0
5D 3 2 0.00 -0.30 1.10 2.20 0.0
EOF
cat > B.$fct-n-kjpaw_psl.0.1.in << EOF
&input
title='B',
zed=5.0,
rel=$nrel,
config='1s2.0 2s2.0 2p1.0 3d-2.0',
iswitch=3,
dft='$gfun'
/
&inputp
lpaw=.true.,
pseudotype=3,
file_pseudopw='B.$fct-n-kjpaw_psl.0.1.UPF',
author='ADC',
lloc=2,
which_augfun ='BESSEL',
rmatch_augfun=1.30,
nlcc=.true.,
tm=.true.
/
5
2S 1 0 2.00 0.00 1.30 1.40 0.0
2S 1 0 0.00 0.05 1.30 1.40 0.0
2P 2 1 1.00 0.00 1.20 1.40 0.0
2P 2 1 0.00 1.50 0.80 1.40 0.0
3D 3 2 -2.00 0.15 1.20 1.20 0.0
EOF
#cat > Be.$fct-n-kjpaw_psl.0.2.in << EOF
# &input
# title='Be',
# zed=4.0,
# rel=$nrel,
# config='1s2 2s2.0 2p0.0 3d-2',
# iswitch=3,
# dft='$gfun'
# /
# &inputp
# lpaw=.true.,
# pseudotype=3,
# file_pseudopw='Be.$fct-n-kjpaw_psl.0.2.UPF',
# author='ADC',
# lloc=2,
# rcloc=1.2,
# which_augfun='PSQ',
# rmatch_augfun=1.3,
# nlcc=.true.,
# new_core_ps=.true.,
# rcore=1.3,
# tm=.true.
# /
#5
#2S 1 0 2.00 0.00 1.40 2.00 0.0
#2S 2 0 0.00 6.50 1.40 2.00 0.0
#2P 2 1 0.00 0.00 1.80 2.00 0.0
#2P 2 1 0.00 6.30 1.80 2.00 0.0
#3D 3 2 -2.00 0.30 1.40 1.40 0.0
#EOF
if [ $nrel = 2 ]
then
cat > Bi.$fct-dn-kjpaw_psl.0.2.2.in << EOF
&input
title='Bi',
zed=83.,
rel=$nrel,
config='[Xe] 4f14.0 5d10.0 6s2.0 6p3.0 6d-2.0',
iswitch=3,
dft='$gfun'
/
&inputp
lpaw=.true.,
pseudotype=3,
file_pseudopw='Bi.$fct-dn-kjpaw_psl.0.2.2.UPF',
author='ADC',
lloc=-2,
rcloc=2.2,
which_augfun='PSQ',
rmatch_augfun_nc=.true.,
nlcc=.true.,
new_core_ps=.true.,
rcore=1.4,
tm=.true.
/
6
6S 1 0 2.00 0.00 1.60 2.20 0.0
6S 1 0 0.00 0.20 1.60 2.20 0.0
6P 2 1 3.00 0.00 1.60 2.30 0.0
6P 2 1 0.00 0.20 1.60 2.30 0.0
5D 3 2 10.00 0.00 0.90 2.00 0.0
5D 3 2 0.00 2.50 0.90 2.00 0.0
EOF
else
cat > Bi.$fct-dn-kjpaw_psl.0.2.2.in << EOF
&input
title='Bi',
zed=83.,
rel=$nrel,
config='[Xe] 4f14.0 5d10.0 6s2.0 6p3.0 6d-2.0',
iswitch=3,
dft='$gfun'
/
&inputp
lpaw=.true.,
pseudotype=3,
file_pseudopw='Bi.$fct-dn-kjpaw_psl.0.2.2.UPF',
author='ADC',
lloc=-1,
rcloc=2.2,
which_augfun='PSQ',
rmatch_augfun=1.9,
nlcc=.true.,
new_core_ps=.true.,
rcore=1.4,
tm=.true.
/
6
6S 1 0 2.00 0.00 2.00 2.20 0.0
6S 1 0 0.00 5.40 1.40 2.20 0.0
6P 2 1 3.00 0.00 2.40 2.60 0.0
6P 2 1 0.00 6.50 1.70 2.60 0.0
5D 3 2 10.00 0.00 1.60 2.00 0.0
5D 3 2 0.00 -1.30 1.60 2.00 0.0
EOF
fi
cat > Br.$fct-n-kjpaw_psl.0.2.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
lpaw=.true.,
pseudotype=3,
file_pseudopw='Br.$fct-n-kjpaw_psl.0.2.UPF',
author='ADC',
lloc=2,
which_augfun='PSQ',
rmatch_augfun=1.6,
nlcc=.true.,
new_core_ps=.true.,
rcore=1.4,
tm=.true.
/
5
4S 1 0 2.00 0.00 1.70 1.90 0.0
4S 1 0 0.00 -1.00 1.70 1.90 0.0
4P 2 1 5.00 0.00 1.70 1.80 0.0
4P 2 1 0.00 0.20 1.70 1.80 0.0
4D 3 2 -2.00 -0.50 1.90 1.90 0.0
EOF
cat > C.$fct-n-kjpaw_psl.0.1.in << EOF
&input
title='C',
zed=6,
rel=$nrel,
config='[He] 2s2 2p2 3d-2',
iswitch=3,
dft='$gfun'
/
&inputp
lpaw=.true.,
pseudotype=3,
file_pseudopw='C.$fct-n-kjpaw_psl.0.1.UPF',
author='Lorenzo Paulatto',
lloc=2,
which_augfun ='BESSEL',
rmatch_augfun=1.1,
nlcc=.true.,
new_core_ps=.true.,
rcore=0.8,
tm=.true.
/
5
2S 1 0 2.00 0.00 1.00 1.30 0.0
2S 1 0 0.00 0.05 1.00 1.30 0.0
2P 2 1 2.00 0.00 1.00 1.45 0.0
2P 2 1 0.00 0.05 1.00 1.45 0.0
3D 3 2 -2.00 0.10 1.10 1.10 0.0
EOF
cat > Cd.$fct-dn-kjpaw_psl.0.3.1.in << EOF
&input
title='Cd',
zed=48.,
rel=$nrel,
config='[Kr] 4d9.5 5s2.0 5p0.5',
iswitch=3,
dft='$gfun'
/
&inputp
lpaw=.true.,
pseudotype=3,
file_pseudopw='Cd.$fct-dn-kjpaw_psl.0.3.1.UPF',
author='ADC',
lloc=-1,
rcloc=1.9,
which_augfun='PSQ',
rmatch_augfun=1.6,
nlcc=.true.,
new_core_ps=.true.,
rcore=1.3,
tm=.true.
/
6
5S 1 0 2.00 0.00 2.00 2.10 0.0
5S 1 0 0.00 2.30 1.70 2.10 0.0
5P 2 1 0.50 0.00 2.10 2.30 0.0
5P 2 1 0.00 8.00 1.80 2.30 0.0
4D 3 2 9.50 0.00 1.60 1.80 0.0
4D 3 2 0.00 4.30 1.60 1.80 0.0
EOF
cat > Cl.$fct-n-kjpaw_psl.0.3.0.in << EOF
&input
title='Cl',
zed=17,
rel=$nrel,
config='[Ne] 3s2 3p5 3d-2',
iswitch=3,
dft='$gfun'
/
&inputp
lpaw=.true.,
pseudotype=3,
file_pseudopw='Cl.$fct-n-kjpaw_psl.0.3.0.UPF',
author='ADC',
lloc=2,
which_augfun ='PSQ',
rmatch_augfun= 1.75,
nlcc=.true.,
new_core_ps = .true.,
rcore=1.0,
tm=.true.
/
5
3S 1 0 2.00 0.00 1.60 1.80 0.0
3S 1 0 0.00 6.20 1.00 1.80 0.0
3P 2 1 5.00 0.00 1.90 2.10 0.0
3P 2 1 0.00 6.20 1.00 2.10 0.0
3D 3 2 -2.00 0.15 1.80 1.80 0.0
EOF
cat > Cu.$fct-dn-kjpaw_psl.0.2.in << EOF
&input
title='Cu',
zed=29.,
rel=$nrel,
config='[Ar] 3d9.5 4s1.5 4p0.0',
iswitch=3,
dft='$gfun'
/
&inputp
lpaw=.true.,
pseudotype=3,
file_pseudopw='Cu.$fct-dn-kjpaw_psl.0.2.UPF',
author='ADC',
lloc=-1,
rcloc=1.9,
which_augfun='BESSEL',
rmatch_augfun=1.8,
nlcc=.true.,
rcore=0.7,
tm=.true.
/
6
4S 1 0 1.50 0.00 2.20 2.30 0.0
4S 1 0 0.00 6.10 1.40 2.30 0.0
4P 2 1 0.00 0.00 2.20 2.30 0.0
4P 2 1 0.00 6.30 1.40 2.30 0.0
3D 3 2 9.50 0.00 1.50 1.90 0.0
3D 3 2 0.00 2.30 1.50 1.90 0.0
EOF
cat > Fe.$fct-spn-kjpaw_psl.0.2.1.in << EOF
&input
title='Fe',
zed=26.,
rel=$nrel,
config='[Ar] 4s2.0 3d6.0 4p0',
iswitch=3,
dft='$gfun'
/
&inputp
lpaw=.true.,
pseudotype=3,
file_pseudopw='Fe.$fct-spn-kjpaw_psl.0.2.1.UPF',
author='ADC',
lloc=-2,
rcloc=1.8,
which_augfun='PSQ',
rmatch_augfun=0.68,
nlcc=.true.,
new_core_ps=.true.,
rcore=0.6,
tm=.true.
/
6
3S 1 0 2.00 0.00 1.10 1.30 0.0
4S 2 0 2.00 0.00 0.80 1.40 0.0
3P 2 1 6.00 0.00 1.00 1.30 0.0
4P 3 1 0.00 0.00 1.00 1.60 0.0
3D 3 2 6.00 0.00 1.40 2.00 0.0
3D 3 2 0.00 -0.40 1.40 2.00 0.0
EOF
cat > F.$fct-n-kjpaw_psl.0.1.in << EOF
&input
title='F',
zed=9.0,
rel=$nrel,
config='1s2.0 2s2.0 2p5.0 3d-2.0',
iswitch=3,
dft='$gfun'
/
&inputp
lpaw=.true.,
pseudotype=3,
file_pseudopw='F.$fct-n-kjpaw_psl.0.1.UPF',
author='ADC',
lloc=2,
which_augfun ='PSQ',
rmatch_augfun=0.90,
nlcc=.true.,
new_core_ps=.true.,
rcore=0.5
/
5
2S 1 0 2.00 0.00 1.20 1.40 0.0
2S 1 0 0.00 0.05 1.20 1.40 0.0
2P 2 1 5.00 0.00 1.20 1.40 0.0
2P 2 1 0.00 0.05 1.20 1.40 0.0
3D 3 2 -2.00 0.15 1.20 1.20 0.0
EOF
cat > Ga.$fct-dn-kjpaw_psl.0.2.in << EOF
&input
title='Ga',
zed=31.,
rel=$nrel,
config='[Ar] 3d10.0 4s2.0 4p1.0',
iswitch=3,
dft='$gfun'
/
&inputp
lpaw=.true.,
pseudotype=3,
file_pseudopw='Ga.$fct-dn-kjpaw_psl.0.2.UPF',
author='ADC',
lloc=-1,
rcloc=2.0,
which_augfun='BESSEL',
rmatch_augfun=1.9,
nlcc=.true.,
new_core_ps=.true.,
rcore=1.0,
tm=.true.
/
6
4S 1 0 2.00 0.00 1.80 2.00 0.0
4S 1 0 0.00 3.10 1.80 2.00 0.0
4P 2 1 1.00 0.00 2.30 2.50 0.0
4P 2 1 0.00 6.30 2.30 2.50 0.0
3D 3 2 10.00 0.00 1.60 1.90 0.0
3D 3 2 0.00 1.30 1.60 1.90 0.0
EOF
cat > Ge.$fct-dn-kjpaw_psl.0.3.1.in << EOF
&input
title='Ge',
zed=32.,
rel=$nrel,
config='[Ar] 3d10.0 4s2.0 4p2.0',
iswitch=3,
dft='$gfun'
/
&inputp
lpaw=.true.,
pseudotype=3,
file_pseudopw='Ge.$fct-dn-kjpaw_psl.0.3.1.UPF',
author='ADC',
lloc=-1,
rcloc=2.2,
which_augfun='PSQ',
rmatch_augfun=1.3,
nlcc=.true.,
new_core_ps=.true.,
rcore=0.9,
tm=.true.
/
6
4S 1 0 2.00 0.00 1.80 2.10 0.0
4S 1 0 0.00 3.10 1.40 2.10 0.0
4P 2 1 2.00 0.00 2.10 2.20 0.0
4P 2 1 0.00 6.30 1.40 2.20 0.0
3D 3 2 10.00 0.00 1.50 1.85 0.0
3D 3 2 0.00 -0.40 1.50 1.85 0.0
EOF
cat > H.$fct-kjpaw_psl.0.1.in << EOF
&input
title='H',
zed=1,
rel=$nrel,
config='1s1 2p-1',
iswitch=3,
dft='$gfun'
/
&inputp
lpaw=.true.,
pseudotype=3,
file_pseudopw='H.$fct-kjpaw_psl.0.1.UPF',
author='Lorenzo Paulatto',
lloc=1,
which_augfun='PSQ',
rmatch_augfun=0.8,
tm=.true.
/
3
1S 1 0 1.00 0.00 0.90 1.00 0.0
1S 1 0 0.00 0.05 0.90 1.00 0.0
2P 2 1 -1.00 0.05 0.75 0.75 0.0
EOF
cat > Hg.$fct-dn-kjpaw_psl.0.2.2.in << EOF
&input
title='Hg',
zed=80.0,
rel=$nrel,
config='[Xe] 4f14. 5d10 6s2 6p0.0',
iswitch=3,
dft='$gfun'
/
&inputp
lpaw=.true.,
pseudotype=3,
file_pseudopw='Hg.$fct-dn-kjpaw_psl.0.2.2.UPF',
author='ADC',
lloc=-1,
rcloc=1.9,
which_augfun='BESSEL',
rmatch_augfun=2.0,
nlcc=.true.,
new_core_ps=.true.,
rcore=1.5,
tm=.true.
/
6
6S 1 0 2.00 0.00 2.00 2.10 0.0
6S 1 0 0.00 2.30 1.70 2.10 0.0
6P 2 1 0.00 0.00 2.10 2.30 0.0
6P 2 1 0.00 8.00 1.80 2.30 0.0
5D 3 2 10.00 0.00 1.80 2.20 0.0
5D 3 2 0.00 4.30 1.80 2.20 0.0
EOF
cat > In.$fct-dn-kjpaw_psl.0.2.2.in << EOF
&input
title='In',
zed=49.,
rel=$nrel,
config='[Kr] 4d10.0 5s2.0 5p1.0',
iswitch=3,
dft='$gfun'
/
&inputp
lpaw=.true.,
pseudotype=3,
file_pseudopw='In.$fct-dn-kjpaw_psl.0.2.2.UPF',
author='ADC',
lloc=-1,
rcloc=1.9,
which_augfun='BESSEL',
rmatch_augfun=1.9,
nlcc=.true.,
new_core_ps=.true.,
rcore=1.2,
tm=.true.
/
6
5S 1 0 2.00 0.00 1.80 2.00 0.0
5S 1 0 0.00 3.10 1.80 2.00 0.0
5P 2 1 1.00 0.00 2.30 2.50 0.0
5P 2 1 0.00 6.30 2.30 2.50 0.0
4D 3 2 10.00 0.00 1.60 2.00 0.0
4D 3 2 0.00 -0.60 1.60 2.00 0.0
EOF
if [ $nrel = 2 ]
then
cat > Ir.$fct-n-kjpaw_psl.0.2.3.in << EOF
&input
title='Ir',
zed=77.,
rel=$nrel,
config='[Xe] 4f14.0 5d7.0 6s2.0 6p0.0',
iswitch=3,
dft='$gfun'
/
&inputp
lpaw=.true.,
pseudotype=3,
file_pseudopw='Ir.$fct-n-kjpaw_psl.0.2.3.UPF',
author='ADC',
lloc=-1,
rcloc=2.4,
which_augfun='PSQ',
rmatch_augfun=1.0,
nlcc=.true.,
tm=.true.
/
6
6S 1 0 2.00 0.00 2.00 2.40 0.0
6S 1 0 0.00 2.50 2.00 2.40 0.0
6P 2 1 0.00 0.00 2.30 2.60 0.0
6P 2 1 0.00 3.50 2.30 2.60 0.0
5D 3 2 7.00 0.00 1.80 2.20 0.0
5D 3 2 0.00 0.80 1.80 2.20 0.0
EOF
else
cat > Ir.$fct-n-kjpaw_psl.0.2.3.in << EOF
&input
title='Ir',
zed=77.,
rel=$nrel,
config='[Xe] 4f14.0 5d7.0 6s2.0 6p0.0',
iswitch=3,
dft='$gfun'
/
&inputp
lpaw=.true.,
pseudotype=3,
file_pseudopw='Ir.$fct-n-kjpaw_psl.0.2.3.UPF',
author='ADC',
lloc=-1,
rcloc=2.5,
which_augfun='PSQ',
rmatch_augfun=1.0,
nlcc=.true.,
tm=.true.
/
6
6S 1 0 2.00 0.00 2.20 2.30 0.0
6S 1 0 0.00 0.40 2.20 2.30 0.0
6P 2 1 0.00 0.00 2.30 2.50 0.0
6P 2 1 0.00 6.40 2.30 2.50 0.0
5D 3 2 7.00 0.00 1.80 2.10 0.0
5D 3 2 0.00 4.30 1.80 2.10 0.0
EOF
fi
#if [ $nrel = 2 ]
#then
#
#cat > I.$fct-n-kjpaw_psl.0.2.2.in << EOF
# &input
# title='I',
# zed=53.,
# rel=$nrel,
# config='[Kr] 4d10.0 5s2.0 5p5.0 5d-2.0',
# iswitch=3,
# dft='$gfun'
# /
# &inputp
# lpaw=.true.,
# pseudotype=3,
# file_pseudopw='I.$fct-n-kjpaw_psl.0.2.2.UPF',
# author='ADC',
# lloc=2,
# which_augfun ='PSQ',
# rmatch_augfun= 1.6,
# nlcc=.true.,
# new_core_ps=.true.,
# tm=.true.
# /
#5
#5S 1 0 2.00 0.00 1.70 1.90 0.0
#5S 1 0 0.00 -1.00 1.70 1.90 0.0
#5P 2 1 5.00 0.00 1.70 1.90 0.0
#5P 2 1 0.00 0.20 1.70 1.90 0.0
#5D 3 2 -2.00 1.50 2.00 2.00 0.0
#EOF
#
#else
#
#cat > I.$fct-n-kjpaw_psl.0.2.in << EOF
# &input
# title='I',
# zed=53.,
# rel=$nrel,
# config='[Kr] 4d10.0 5s2.0 5p5.0 5d-2.0',
# iswitch=3,
# dft='$gfun'
# /
# &inputp
# lpaw=.true.,
# pseudotype=3,
# file_pseudopw='I.$fct-n-kjpaw_psl.0.2.UPF',
# author='ADC',
# lloc=2,
# which_augfun ='PSQ',
# rmatch_augfun= 1.6,
# nlcc=.true.,
# new_core_ps=.true.,
# tm=.true.
# /
#5
#5S 1 0 2.00 0.00 1.70 1.90 0.0
#5S 1 0 0.00 -1.00 1.70 1.90 0.0
#5P 2 1 5.00 0.00 1.70 1.80 0.0
#5P 2 1 0.00 0.20 1.70 1.80 0.0
#5D 3 2 -2.00 1.50 2.00 2.00 0.0
#EOF
#
#fi
cat > Li.$fct-s-kjpaw_psl.0.2.1.in << EOF
&input
title='Li',
zed=3.0,
rel=$nrel,
config='1s2 2s1 2p0 3d-2',
iswitch=3,
dft='$gfun'
/
&inputp
lpaw=.true.,
pseudotype=3,
file_pseudopw='Li.$fct-s-kjpaw_psl.0.2.1.UPF',
author='ADC',
lloc=-1,
rcloc=1.3,
which_augfun='PSQ',
rmatch_augfun=0.8,
tm=.true.
/
4
1S 1 0 2.00 0.00 0.70 1.20 0.0
2S 2 0 1.00 0.00 0.70 1.20 0.0
2P 2 1 0.00 0.30 2.00 2.20 0.0
2P 2 1 0.00 1.70 2.00 2.20 0.0
EOF
cat > Mo.$fct-spn-kjpaw_psl.0.3.0.in << EOF
&input
title='Mo',
zed=42.0,
rel=$nrel,
config='[Kr] 4d5.0 5s1 5p0',
iswitch=3,
dft='$gfun'
/
&inputp
lpaw=.true.,
pseudotype=3,
file_pseudopw='Mo.$fct-spn-kjpaw_psl.0.3.0.UPF',
author='ADC',
lloc=-1,
rcloc=1.4,
which_augfun='PSQ',
rmatch_augfun_nc=.true.,
nlcc=.true.,
new_core_ps=.true.,
rcore=1.0,
tm=.true.
/
6
4S 1 0 2.00 0.00 0.95 1.30 0.0
5S 2 0 1.00 0.00 0.95 1.30 0.0
4P 2 1 6.00 0.00 0.95 1.70 0.0
5P 3 1 0.00 0.00 0.95 1.70 0.0
4D 3 2 5.00 0.00 0.95 1.70 0.0
4D 3 2 -2.00 0.30 0.95 1.70 0.0
EOF
cat > Na.$fct-spn-kjpaw_psl.0.2.in << EOF
&input
title='Na',
zed=11.0,
rel=$nrel,
config='[Ne] 3s0.5 3p0 3d-2',
iswitch=3,
dft='$gfun'
/
&inputp
lpaw=.true.,
pseudotype=3,
file_pseudopw='Na.$fct-spn-kjpaw_psl.0.2.UPF',
author='ADC',
lloc=2,
which_augfun='PSQ',
rmatch_augfun=1.6,
tm=.true.
/
5
2S 1 0 2.00 0.00 1.50 1.80 0.0
3S 2 0 0.50 0.00 1.50 1.80 0.0
2P 2 1 6.00 0.00 1.50 2.00 0.0
3P 3 1 0.00 0.00 1.50 2.00 0.0
3D 3 2 -2.00 0.30 2.00 2.00 0.0
EOF
cat > Nb.$fct-spn-kjpaw_psl.0.3.0.in << EOF
&input
title='Nb',
zed=41.0,
rel=$nrel,
config='[Kr] 4d4.0 5s1 5p0',
iswitch=3,
dft='$gfun'
/
&inputp
lpaw=.true.,
pseudotype=3,
file_pseudopw='Nb.$fct-spn-kjpaw_psl.0.3.0.UPF',
author='ADC',
lloc=-1,
rcloc=1.5,
which_augfun='PSQ',
rmatch_augfun=1.0,
nlcc=.true.,
new_core_ps=.true.,
rcore=1.0,
tm=.true.
/
6
4S 1 0 2.00 0.00 1.00 1.40 0.0
5S 2 0 1.00 0.00 1.00 1.40 0.0
4P 2 1 6.00 0.00 1.00 1.70 0.0
5P 3 1 0.00 -0.50 1.00 1.70 0.0
4D 3 2 4.00 0.00 1.00 1.70 0.0
4D 3 2 -2.00 0.20 1.00 1.70 0.0
EOF
cat > Ni.$fct-n-kjpaw_psl.0.1.in << EOF
&input
title='Ni',
zed=28.,
rel=$nrel,
config='[Ar] 4s2 3d8 4p0',
iswitch=3,
dft='$gfun'
/
&inputp
lpaw=.true.,
pseudotype=3,
file_pseudopw='Ni.$fct-n-kjpaw_psl.0.1.UPF',
author='ADC',
lloc=-1,
rcloc=2.1,
which_augfun ='PSQ',
rmatch_augfun= 1.3,
nlcc=.true.,
new_core_ps=.true.,
rcore=1.0,
tm=.true.
/
6
4S 1 0 2.00 0.00 1.70 2.20 0.0
4S 1 0 0.00 6.30 1.50 2.20 0.0
4P 2 1 0.00 0.00 1.90 2.20 0.0
4P 2 1 0.00 6.50 1.50 2.20 0.0
3D 3 2 8.00 0.00 1.50 1.80 0.0
3D 3 2 0.00 -0.40 0.70 1.80 0.0
EOF
cat > N.$fct-n-kjpaw_psl.0.1.in << EOF
&input
title='N',
zed=7.,
rel=$nrel,
config='[He] 2s2 2p3 3d-2',
iswitch=3,
dft='$gfun'
/
&inputp
lpaw = .true.,
pseudotype=3,
file_pseudopw='N.$fct-n-kjpaw_psl.0.1.UPF',
author='Lorenzo Paulatto, modified by ADC',
which_augfun='PSQ',
rmatch_augfun=1.0,
lloc=2,
nlcc=.true.,
new_core_ps=.true.,
rcore=0.8,
tm=.true.
/