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Copy pathpaw_ps_test_high.job
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paw_ps_test_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
psdir=./PSEUDOPOTENTIALS
frozen_core=.false.
cat > H.$fct-kjpaw_psl.1.0.0.test.in << EOF
&input
title='H',
zed=1,
rel=$nrel,
config='1s1 2p-1 2s-1',
iswitch=2,
/
&test
file_pseudo='$psdir/H.$fct-kjpaw_psl.1.0.0.UPF',
nconf=3
frozen_core=$frozen_core,
configts(1)='1s1'
configts(2)='1s0.5 2s0 2p0'
configts(3)='1s0.0 2s0.5 2p0'
/
EOF
cat > He.$fct-kjpaw_psl.1.0.0.test.in << EOF
&input
title='He',
zed=2.0,
rel=$nrel,
config='1s2 2s-2 2p-2',
iswitch=2,
/
&test
file_pseudo='$psdir/He.$fct-kjpaw_psl.1.0.0.UPF',
nconf=5
frozen_core=$frozen_core,
configts(1)='1s2'
configts(2)='1s1.5 2p0'
configts(3)='1s1.5 2s0'
configts(4)='1s1.5 2s0.5'
configts(5)='1s1.5 2s0 2p0.5'
/
EOF
cat > Li.$fct-s-kjpaw_psl.1.0.0.test.in << EOF
&input
title='Li',
zed=3.0,
rel=$nrel,
config='1s2 2s1 2p0 3d-2',
iswitch=2,
/
&test
file_pseudo='$psdir/Li.$fct-s-kjpaw_psl.1.0.0.UPF',
nconf=4
frozen_core=$frozen_core,
configts(1)='1s2 2s1'
configts(2)='1s2 2s0.5 2p0'
configts(3)='1s2 2s0 2p0'
configts(4)='1s2 2s0 2p1'
/
EOF
cat > Be.$fct-s-kjpaw_psl.1.0.0.test.in << EOF
&input
title='Be',
zed=4.0,
rel=$nrel,
config='[He] 2s2.0 2p0.0',
iswitch=2,
/
&test
file_pseudo='$psdir/Be.$fct-s-kjpaw_psl.1.0.0.UPF',
nconf=5,
frozen_core=$frozen_core,
configts(1)='1s2 2s2'
configts(2)='1s2 2s1 2p1'
configts(3)='1s2 2s1 2p0'
configts(4)='1s2 2s0.5 2p1'
configts(5)='1s2 2s0.5 2p0'
/
EOF
cat > B.$fct-n-kjpaw_psl.1.0.0.test.in << EOF
&input
title='B',
zed=5.0,
rel=$nrel,
config='1s2.0 2s2.0 2p1.0 3d-2.0',
iswitch=2,
/
&test
file_pseudo='$psdir/B.$fct-n-kjpaw_psl.1.0.0.UPF',
nconf=5,
frozen_core=$frozen_core,
configts(1)='2s2 2p1'
configts(2)='2s2 2p1'
configts(3)='2s2 2p0'
configts(4)='2s1 2p2'
configts(5)='2s1 2p1'
/
EOF
cat > C.$fct-n-kjpaw_psl.1.0.0.test.in << EOF
&input
title='C',
zed=6,
rel=$nrel,
config='[He] 2s2 2p2 3d-2',
iswitch=2,
/
&test
file_pseudo='$psdir/C.$fct-n-kjpaw_psl.1.0.0.UPF',
nconf=5,
frozen_core=$frozen_core,
configts(1)='2s2 2p2'
configts(2)='2s2 2p1'
configts(3)='2s2 2p0'
configts(4)='2s1 2p2'
configts(5)='2s1 2p3'
/
EOF
cat > N.$fct-n-kjpaw_psl.1.0.0.test.in << EOF
&input
title='N',
zed=7.,
rel=$nrel,
config='[He] 2s2 2p3 3d-2',
iswitch=2,
/
&test
file_pseudo='$psdir/N.$fct-n-kjpaw_psl.1.0.0.UPF',
nconf=5,
frozen_core=$frozen_core,
configts(1)='2s2 2p3'
configts(2)='2s2 2p2'
configts(3)='2s2 2p1'
configts(4)='2s1 2p4'
configts(5)='2s1 2p3'
/
EOF
cat > O.$fct-n-kjpaw_psl.1.0.0.test.in << EOF
&input
title='O',
zed=8,
rel=$nrel,
config='[He] 2s2 2p4 3d-2',
iswitch=2,
/
&test
file_pseudo='$psdir/O.$fct-n-kjpaw_psl.1.0.0.UPF',
nconf=5,
frozen_core=$frozen_core,
configts(1)='2s2 2p4'
configts(2)='2s2 2p3'
configts(3)='2s2 2p2'
configts(4)='2s1 2p5'
configts(5)='2s1 2p4'
/
EOF
cat > F.$fct-n-kjpaw_psl.1.0.0.test.in << EOF
&input
title='F',
zed=9.0,
rel=$nrel,
config='1s2.0 2s2.0 2p5.0',
iswitch=2,
/
&test
file_pseudo='$psdir/F.$fct-n-kjpaw_psl.1.0.0.UPF',
nconf=5
frozen_core=$frozen_core,
configts(1)='2s2 2p5'
configts(2)='2s2 2p4'
configts(3)='2s2 2p3'
configts(4)='2s1 2p5'
configts(5)='2s1 2p6'
/
EOF
cat > Ne.$fct-n-kjpaw_psl.1.0.0.test.in << EOF
&input
title='Ne',
zed=10.0,
rel=$nrel,
config='1s2 2s2 2p6 3d-2',
iswitch=2,
/
&test
file_pseudo='$psdir/Ne.$fct-n-kjpaw_psl.1.0.0.UPF',
nconf=5
frozen_core=$frozen_core,
configts(1)='2s2 2p6'
configts(2)='2s2 2p5 3d0 '
configts(3)='2s2 2p5 3d0.5'
configts(4)='2s1 2p6 3d0'
configts(5)='2s1 2p5 3d0'
/
EOF
cat > Na.$fct-spn-kjpaw_psl.1.0.0.test.in << EOF
&input
title='Na',
zed=11.0,
rel=$nrel,
config='[Ne] 3s0.5 3p0 3d-2',
iswitch=2,
/
&test
file_pseudo='$psdir/Na.$fct-spn-kjpaw_psl.1.0.0.UPF',
nconf=4
frozen_core=$frozen_core,
configts(1)='2s2 2p6 3s1'
configts(2)='2s2 2p6 3s0.5 3p0'
configts(3)='2s2 2p6 3s0 3p0.5'
configts(4)='2s2 2p6 3s0 3p0'
/
EOF
cat > Mg.$fct-spn-kjpaw_psl.1.0.0.test.in << EOF
&input
title='Mg',
zed=12.0,
rel=$nrel,
config='[Ne] 3s2.0 3p0 3d-2',
iswitch=2,
/
&test
file_pseudo='$psdir/Mg.$fct-spn-kjpaw_psl.1.0.0.UPF',
nconf=5
frozen_core=$frozen_core,
configts(1)='2s2 2p6 3s2'
configts(2)='2s2 2p6 3s1.5 3p0'
configts(3)='2s2 2p6 3s1 3p0.5'
configts(4)='2s2 2p6 3s1 3p0'
configts(5)='2s2 2p6 3s1 3p0'
/
EOF
cat > Al.$fct-n-kjpaw_psl.1.0.0.in << EOF
&input
title='Al',
zed=13.0,
rel=$nrel,
config='[Ne] 3s2 3p1 3d-2.0 4f-2.0',
iswitch=2,
/
&test
file_pseudo='$psdir/Al.$fct-n-kjpaw_psl.1.0.0.UPF',
nconf=5
frozen_core=$frozen_core,
configts(1)='3s2 3p1'
configts(2)='3s2 3p0 3d0'
configts(3)='3s1.5 3p0 3d0.5'
configts(4)='3s1 3p2 '
configts(5)='3s1 3p1 3d0'
/
EOF
cat > Si.$fct-n-kjpaw_psl.1.0.0.test.in << EOF
&input
title='Si',
zed=14.0,
rel=$nrel,
config='[Ne] 3s2 3p2 3d-2.0',
iswitch=2,
/
&test
file_pseudo='$psdir/Si.$fct-n-kjpaw_psl.1.0.0.UPF',
nconf=5,
frozen_core=$frozen_core,
configts(1)='3s2 3p2'
configts(2)='3s2 3p1 3d0'
configts(3)='3s2 3p0 3d0'
configts(4)='3s1 3p3'
configts(5)='3s1 3p2 3d0'
/
EOF
cat > P.$fct-n-kjpaw_psl.1.0.0.test.in << EOF
&input
title='P',
zed=15.,
rel=$nrel,
config='[Ne] 3s2 3p3 3d-2',
iswitch=2,
/
&test
file_pseudo='$psdir/P.$fct-n-kjpaw_psl.1.0.0.UPF',
nconf=5
frozen_core=$frozen_core,
configts(1)='3s2 3p3'
configts(2)='3s2 3p2 3d0'
configts(3)='3s1 3p3 3d0'
configts(4)='3s1 3p2 3d0'
configts(5)='3s0 3p4 3d0'
/
EOF
cat > S.$fct-n-kjpaw_psl.1.0.0.test.in << EOF
&input
title='S',
zed=16,
rel=$nrel,
config='[Ne] 3s2 3p4 3d-2',
iswitch=2,
/
&test
file_pseudo='$psdir/S.$fct-n-kjpaw_psl.1.0.0.UPF',
nconf=5,
frozen_core=$frozen_core,
configts(1)='3s2 3p4'
configts(2)='3s2 3p3 3d0'
configts(3)='3s2 3p2 3d0'
configts(4)='3s1 3p4 3d0'
configts(5)='3s1 3p5'
/
EOF
cat > Cl.$fct-n-kjpaw_psl.1.0.0.test.in << EOF
&input
title='Cl',
zed=17,
rel=$nrel,
config='[Ne] 3s2 3p5 3d-2',
iswitch=2,
/
&test
file_pseudo='$psdir/Cl.$fct-n-kjpaw_psl.1.0.0.UPF',
nconf=5
frozen_core=$frozen_core,
configts(1)='3s2 3p5'
configts(2)='3s2 3p4 3d0'
configts(3)='3s2 3p3 3d0'
configts(4)='3s1 3p5 3d0'
configts(5)='3s1 3p6'
/
EOF
cat > Ar.$fct-n-kjpaw_psl.1.0.0.test.in << EOF
&input
title='Ar',
zed=18.0,
rel=$nrel,
config='[Ar] 3d-2',
iswitch=2,
/
&test
file_pseudo='$psdir/Ar.$fct-n-kjpaw_psl.1.0.0.UPF',
nconf=5
frozen_core=$frozen_core,
configts(1)='3s2 3p6'
configts(2)='3s2 3p5 3d0'
configts(3)='3s2 3p4 3d1'
configts(4)='3s1 3p6 3d0'
configts(5)='3s1 3p5 3d0.5'
/
EOF
cat > K.$fct-spn-kjpaw_psl.1.0.0.test.in << EOF
&input
title='K',
zed=19.0,
rel=$nrel,
config='[Ar] 3d-2 4s1 4p0',
iswitch=2,
/
&test
file_pseudo='$psdir/K.$fct-spn-kjpaw_psl.1.0.0.UPF',
nconf=5
frozen_core=$frozen_core,
configts(1)='3s2 3p6 4s1'
configts(2)='3s2 3p6 4s0.5 4p0.5'
configts(3)='3s2 3p6 4s0.5 3d0'
configts(4)='3s2 3p6 4s0.5 4p0 '
configts(5)='3s2 3p6 4s0.75 4p0 3d0.25'
/
EOF
cat > Ca.$fct-spn-kjpaw_psl.1.0.0.test.in << EOF
&input
title='Ca',
zed=20.0,
rel=$nrel,
config='[Ar] 3d0.0 4s2.0 4p0',
iswitch=2,
/
&test
file_pseudo='$psdir/Ca.$fct-spn-kjpaw_psl.1.0.0.UPF',
nconf=5
frozen_core=$frozen_core,
configts(1)='3s2 3p6 4s2'
configts(2)='3s2 3p6 4s1.5 4p0'
configts(3)='3s2 3p6 4s1 4p0'
configts(4)='3s2 3p6 4s1 4p1'
configts(5)='3s2 3p6 4s1 4p0 3d1'
/
EOF
cat > Sc.$fct-spn-kjpaw_psl.1.0.0.test.in << EOF
&input
title='Sc',
zed=21.0,
rel=$nrel,
config='[Ar] 3d1.0 4s2 4p0',
iswitch=2,
/
&test
file_pseudo='$psdir/Sc.$fct-spn-kjpaw_psl.1.0.0.UPF',
nconf=5
frozen_core=$frozen_core,
configts(1)='3s2 3p6 3d1 4s2'
configts(2)='3s2 3p6 3d1 4s1 4p1'
configts(3)='3s2 3p6 3d1 4s1 4p0'
configts(4)='3s2 3p6 3d0 4s2 4p0'
configts(5)='3s2 3p6 3d0 4s1 4p1'
/
EOF
cat > Ti.$fct-spn-kjpaw_psl.1.0.0.test.in << EOF
&input
title='Ti',
zed=22.0,
rel=$nrel,
config='[Ar] 3d2.0 4s2 4p0',
iswitch=2,
/
&test
file_pseudo='$psdir/Ti.$fct-spn-kjpaw_psl.1.0.0.UPF',
nconf=5
frozen_core=$frozen_core,
configts(1)='3s2 3p6 3d2 4s2'
configts(2)='3s2 3p6 3d2 4s1 4p1'
configts(3)='3s2 3p6 3d2 4s0 4p0'
configts(4)='3s2 3p6 3d1 4s2 4p0'
configts(5)='3s2 3p6 3d1 4s1'
/
EOF
cat > V.$fct-spn-kjpaw_psl.1.0.0.test.in << EOF
&input
title='V',
zed=23.0,
rel=$nrel,
config='[Ar] 3d3.0 4s2 4p0',
iswitch=2,
/
&test
file_pseudo='$psdir/V.$fct-spn-kjpaw_psl.1.0.0.UPF',
nconf=5
frozen_core=$frozen_core,
configts(1)='3s2 3p6 3d3 4s2'
configts(2)='3s2 3p6 3d3 4s1 4p1'
configts(3)='3s2 3p6 3d3 4s1'
configts(4)='3s2 3p6 3d2 4s2 4p0'
configts(5)='3s2 3p6 3d4 4s1'
/
EOF
cat > Cr.$fct-spn-kjpaw_psl.1.0.0.test.in << EOF
&input
title='Cr',
zed=24.0,
rel=$nrel,
config='[Ar] 3d5.0 4s1 4p0',
iswitch=2,
/
&test
file_pseudo='$psdir/Cr.$fct-spn-kjpaw_psl.1.0.0.UPF',
nconf=5
frozen_core=$frozen_core,
configts(1)='3s2 3p6 3d5 4s1 '
configts(2)='3s2 3p6 3d4 4s1 4p1'
configts(3)='3s2 3p6 3d4 4s1 4p0'
configts(4)='3s2 3p6 3d4 4s0'
configts(5)='3s2 3p6 3d6 4s0'
/
EOF
cat > Mn.$fct-spn-kjpaw_psl.1.0.0.test.in << EOF
&input
title='Mn',
zed=25.0,
rel=$nrel,
config='[Ar] 3d5.0 4s2 4p0',
iswitch=2,
/
&test
file_pseudo='$psdir/Mn.$fct-spn-kjpaw_psl.1.0.0.UPF',
nconf=5
frozen_core=$frozen_core,
configts(1)='3s2 3p6 3d5 4s2 '
configts(2)='3s2 3p6 3d5 4s1 4p0'
configts(3)='3s2 3p6 3d5 4s0 4p0'
configts(4)='3s2 3p6 3d4 4s2 4p0'
configts(5)='3s2 3p6 3d4 4s1 4p1'
/
EOF
cat > Fe.$fct-spn-kjpaw_psl.1.0.0.test.in << EOF
&input
title='Fe',
zed=26.,
rel=$nrel,
config='[Ar] 4s2.0 3d6.0 4p0',
iswitch=2,
/
&test
file_pseudo='$psdir/Fe.$fct-spn-kjpaw_psl.1.0.0.UPF',
nconf=5
frozen_core=$frozen_core,
configts(1)='3s2 3p6 3d6 4s2'
configts(2)='3s2 3p6 3d6 4s1 4p0'
configts(3)='3s2 3p6 3d6 4s1 4p1'
configts(4)='3s2 3p6 3d7 4s1'
configts(5)='3s2 3p6 3d7 4s0 4p1'
/
EOF
cat > Co.$fct-spn-kjpaw_psl.1.0.0.test.in << EOF
&input
title='Co',
zed=27.,
rel=$nrel,
config='[Ar] 4s2 3d7 4p0',
iswitch=2,
/
&test
file_pseudo='$psdir/Co.$fct-spn-kjpaw_psl.1.0.0.UPF',
nconf=5
frozen_core=$frozen_core,
configts(1)='3s2 3p6 3d7 4s2 4p0'
configts(2)='3s2 3p6 3d7 4s1 4p0'
configts(3)='3s2 3p6 3d7 4s0 4p0'
configts(4)='3s2 3p6 3d8 4s1'
configts(5)='3s2 3p6 3d8 4s0 4p0'
/
EOF
cat > Ni.$fct-spn-kjpaw_psl.1.0.0.test.in << EOF
&input
title='Ni',
zed=28.,
rel=$nrel,
config='[Ar] 4s2 3d8 4p0',
iswitch=2,
/
&test
file_pseudo='$psdir/Ni.$fct-spn-kjpaw_psl.1.0.0.UPF',
nconf=5
frozen_core=$frozen_core,
configts(1)='3s2 3p6 3d8 4s2'
configts(2)='3s2 3p6 3d8 4s1 4p0'
configts(3)='3s2 3p6 3d8 4s1 4p0.5'
configts(4)='3s2 3p6 3d9 4s1'
configts(5)='3s2 3p6 3d7.5 4s2 4p0'
/
EOF
cat > Cu.$fct-spn-kjpaw_psl.1.0.0.test.in << EOF
&input
title='Cu',
zed=29.,
rel=$nrel,
config='[Ar] 3d9.5 4s1.5 4p0.0',
iswitch=2,
/
&test
file_pseudo='$psdir/Cu.$fct-spn-kjpaw_psl.1.0.0.UPF',
nconf=5
frozen_core=$frozen_core,
configts(1)='3s2 3p6 3d9.5 4s1.5'
configts(2)='3s2 3p6 3d9.5 4s1 4p0'
configts(3)='3s2 3p6 3d10 4s1 4p0'
configts(4)='3s2 3p6 3d10 4s0 4p0'
configts(5)='3s2 3p6 3d9 4s1 4p0'
/
EOF
cat > Zn.$fct-spn-kjpaw_psl.1.0.0.test.in << EOF
&input
title='Zn',
zed=30.,
rel=$nrel,
config='[Ar] 3d10. 4s2. 4p0.0',
iswitch=2,
/
&test
file_pseudo='$psdir/Zn.$fct-spn-kjpaw_psl.1.0.0.UPF',
nconf=5,
frozen_core=$frozen_core,
configts(1)='3s2 3p6 3d10 4s2'
configts(2)='3s2 3p6 3d10 4s1 4p0'
configts(3)='3s2 3p6 3d10 4s0 4p1 '
configts(4)='3s2 3p6 3d9.5 4s2. 4p0'
configts(5)='3s2 3p6 3d9 4s2. 4p0'
/
EOF
cat > Ga.$fct-dn-kjpaw_psl.1.0.0.test.in << EOF
&input
title='Ga',
zed=31.,
rel=$nrel,
config='[Ar] 3d10.0 4s2.0 4p1.0 4d-2',
iswitch=2,
/
&test
file_pseudo='$psdir/Ga.$fct-dn-kjpaw_psl.1.0.0.UPF',
nconf=5
frozen_core=$frozen_core,
configts(1)='3d10.0 4s2 4p1'
configts(2)='3d10.0 4s2 4p0 4d0'
configts(3)='3d10.0 4s1 4p2'
configts(4)='3d10.0 4s1 4p1 4d0'
configts(5)='3d10.0 4s0 4p3'
/
EOF
cat > Ge.$fct-dn-kjpaw_psl.1.0.0.test.in << EOF
&input
title='Ge',
zed=32.,
rel=$nrel,
config='[Ar] 3d10.0 4s2.0 4p2.0 4d-2',
iswitch=2,
/
&test
file_pseudo='$psdir/Ge.$fct-dn-kjpaw_psl.1.0.0.UPF',
nconf=5
frozen_core=$frozen_core,
configts(1)='3d10 4s2 4p2'
configts(2)='3d10 4s2 4p1 4d0'
configts(3)='3d10 4s2 4p0 4d0'
configts(4)='3d10 4s1 4p2 4d0'
configts(5)='3d10 4s1 4p3'
/
EOF
cat > As.$fct-dn-kjpaw_psl.1.0.0.test.in << EOF
&input
title='As',
zed=33.,
rel=$nrel,
config='[Ar] 3d10.0 4s2.0 4p3.0 4d-2.0',
iswitch=2,
/
&test
file_pseudo='$psdir/As.$fct-dn-kjpaw_psl.1.0.0.UPF',
nconf=5,
frozen_core=$frozen_core,
configts(1)='3d10 4s2 4p3'
configts(2)='3d10 4s2 4p2 4d0'
configts(3)='3d10 4s2 4p1 4d0'
configts(4)='3d10 4s1 4p3 4d0'
configts(5)='3d10 4s1 4p4'
/
EOF
cat > Se.$fct-dn-kjpaw_psl.1.0.0.test.in << EOF
&input
title='Se',
zed=34.,
rel=$nrel,
config='[Ar] 3d10.0 4s2.0 4p4.0 4d-2.0',
iswitch=2,
/
&test
file_pseudo='$psdir/Se.$fct-dn-kjpaw_psl.1.0.0.UPF',
nconf=5,
frozen_core=$frozen_core,
configts(1)='4s2 4p4 3d10'
configts(2)='4s2 4p3 3d10'
configts(3)='4s1 4p5 3d10'
configts(4)='4s1 4p4 3d10'
configts(5)='4s1 4p3 3d10'
/
EOF
cat > Br.$fct-dn-kjpaw_psl.1.0.0.test.in << EOF
&input
title='Br',
zed=35.,
rel=$nrel,
config='[Ar] 3d10.0 4s2.0 4p5.0 4d-2.0',
iswitch=2,
/
&test
file_pseudo='$psdir/Br.$fct-dn-kjpaw_psl.1.0.0.UPF',
nconf=5,
frozen_core=$frozen_core,
configts(1)='3d10 4s2 4p5'
configts(2)='3d10 4s2 4p4 4d0'
configts(3)='3d10 4s1 4p5 4d0'
configts(4)='3d10 4s1 4p4'
configts(5)='3d10 4s1 4p6'
/
EOF
cat > Kr.$fct-dn-kjpaw_psl.1.0.0.test.in << EOF
&input
title='Kr',
zed=36.0,
rel=$nrel,
config='[Ar] 3d10 4s2 4p6.00 4d-2.0',
iswitch=2,
/
&test
file_pseudo='$psdir/Kr.$fct-dn-kjpaw_psl.1.0.0.UPF',
nconf=5,
frozen_core=$frozen_core,
configts(1)='4s2 4p6 3d10'
configts(2)='4s2 4p5 3d10'
configts(3)='4s1 4p6 3d10'
configts(4)='4s1 4p5 3d10'
configts(5)='4s2 4p4 3d10'
/
EOF
cat > Rb.$fct-spn-kjpaw_psl.1.0.0.test.in << EOF
&input
title='Rb',
zed=37.0,
rel=$nrel,
config='[Kr] 4d-2.0 5s1 5p0',
iswitch=2,
/
&test
file_pseudo='$psdir/Rb.$fct-spn-kjpaw_psl.1.0.0.UPF',
nconf=5
frozen_core=$frozen_core,
configts(1)='4s2 4p6 5s1 '
configts(2)='4s2 4p6 5s0 5p1 '
configts(3)='4s2 4p6 5s0 5p0 '
configts(4)='4s2 4p6 5s0.5 '
configts(5)='4s2 4p6 5s0.5 5p0 4d0.5'
/
EOF
cat > Sr.$fct-spn-kjpaw_psl.1.0.0.test.in << EOF
&input
title='Sr',
zed=38.0,
rel=$nrel,
config='[Kr] 4d0.0 5s2 5p0',
iswitch=2,
/
&test
file_pseudo='$psdir/Sr.$fct-spn-kjpaw_psl.1.0.0.UPF',
nconf=5
frozen_core=$frozen_core,
configts(1)='4s2 4p6 5s2'
configts(2)='4s2 4p6 5s1.5'
configts(3)='4s2 4p6 5s1 5p1'
configts(4)='4s2 4p6 5s1 5p0'
configts(5)='4s2 4p6 5s1.75 5p0 4d0.25'
/
EOF
cat > Y.$fct-spn-kjpaw_psl.1.0.0.test.in << EOF
&input
title='Y',
zed=39.0,
rel=$nrel,
config='[Kr] 4d1.0 5s2 5p0',
iswitch=2,
/
&test
file_pseudo='$psdir/Y.$fct-spn-kjpaw_psl.1.0.0.UPF',
nconf=5
frozen_core=$frozen_core,
configts(1)='4s2 4p6 4d1 5s2'
configts(2)='4s2 4p6 4d1 5s1 5p1'
configts(3)='4s2 4p6 4d1 5s1 5p0'
configts(4)='4s2 4p6 4d0 5s2 5p0'
configts(5)='4s2 4p6 4d2 5s1'
/
EOF
cat > Zr.$fct-spn-kjpaw_psl.1.0.0.test.in << EOF
&input
title='Zr',
zed=40.0,
rel=$nrel,
config='[Kr] 4d2.0 5s2 5p0',
iswitch=2,
/
&test
file_pseudo='$psdir/Zr.$fct-spn-kjpaw_psl.1.0.0.UPF',
nconf=5
frozen_core=$frozen_core,
configts(1)='4s2 4p6 4d2 5s2'
configts(2)='4s2 4p6 4d2 5s1 5p1'
configts(3)='4s2 4p6 4d2 5s1 5p0'
configts(4)='4s2 4p6 4d1 5s2 5p0'
configts(5)='4s2 4p6 4d3 5s1'
/
EOF
cat > Nb.$fct-spn-kjpaw_psl.1.0.0.test.in << EOF
&input
title='Nb',
zed=41.0,
rel=$nrel,
config='[Kr] 4d4.0 5s1 5p0',
iswitch=2,
/
&test
file_pseudo='$psdir/Nb.$fct-spn-kjpaw_psl.1.0.0.UPF',
nconf=5
frozen_core=$frozen_core,
configts(1)='4s2 4p6 4d4 5s1'
configts(2)='4s2 4p6 4d4 5s0 5p1'
configts(3)='4s2 4p6 4d4 5s0 5p0'
configts(4)='4s2 4p6 4d3 5s2'
configts(5)='4s2 4p6 4d5 5s0'
/
EOF
cat > Mo.$fct-spn-kjpaw_psl.1.0.0.test.in << EOF
&input
title='Mo',
zed=42.0,
rel=$nrel,
config='[Kr] 4d5.0 5s1 5p0',
iswitch=2,
/
&test
file_pseudo='$psdir/Mo.$fct-spn-kjpaw_psl.1.0.0.UPF',
nconf=5
frozen_core=$frozen_core,
configts(1)='4s2 4p6 4d5 5s1'
configts(2)='4s2 4p6 4d5 5s0 5p0'
configts(3)='4s2 4p6 4d6 5s0'
configts(4)='4s2 4p6 4d4 5s2'
configts(5)='4s2 4p6 4d4 5s1 5p0'
/
EOF
cat > Tc.$fct-spn-kjpaw_psl.1.0.0.test.in << EOF
&input
title='Tc',
zed=43.0,
rel=$nrel,
config='[Kr] 4d5.0 5s2 5p0',
iswitch=2,
/
&test
file_pseudo='$psdir/Tc.$fct-spn-kjpaw_psl.1.0.0.UPF',
nconf=5
frozen_core=$frozen_core,
configts(1)='4s2 4p6 4d5 5s2'
configts(2)='4s2 4p6 4d5 5s1 5p1'
configts(3)='4s2 4p6 4d5 5s1 5p0'
configts(4)='4s2 4p6 4d4 5s2'
configts(5)='4s2 4p6 4d6 5s1'
/
EOF
cat > Ru.$fct-spn-kjpaw_psl.1.0.0.test.in << EOF
&input
title='Ru',
zed=44.,
rel=$nrel,
config='[Kr] 4d6.0 5s2.0 5p0.0',
iswitch=2,
/
&test
file_pseudo='$psdir/Ru.$fct-spn-kjpaw_psl.1.0.0.UPF',
nconf=5,
frozen_core=$frozen_core,
configts(1)='4s2 4p6 4d6 5s2'
configts(2)='4s2 4p6 4d6 5s1 5p0'
configts(3)='4s2 4p6 4d6 5s0 5p1'
configts(4)='4s2 4p6 4d7 5s1 5p0'
configts(5)='4s2 4p6 4d5 5s2 5p0'
/
EOF
cat > Rh.$fct-spn-kjpaw_psl.1.0.0.test.in << EOF
&input
title='Rh',
zed=45.,
rel=$nrel,
config='[Kr] 4d8. 5s1.0 5p0.0',
iswitch=2,
/
&test
file_pseudo='$psdir/Rh.$fct-spn-kjpaw_psl.1.0.0.UPF',
nconf=5
frozen_core=$frozen_core,
configts(1)='4s2 4p6 4d8 5s1',
configts(2)='4s2 4p6 4d8 5s0 5p0',
configts(3)='4s2 4p6 4d7 5s2 5p0',
configts(4)='4s2 4p6 4d7 5s1 5p1',
configts(5)='4s2 4p6 4d7 5s0 5p0',
/
EOF
cat > Pd.$fct-spn-kjpaw_psl.1.0.0.test.in << EOF
&input
title='Pd',
zed=46.,
rel=$nrel,
config='[Kr] 4d10. 5s0. 5p0.0',
iswitch=2,
/
&test
file_pseudo='$psdir/Pd.$fct-spn-kjpaw_psl.1.0.0.UPF',
nconf=5,
frozen_core=$frozen_core,
configts(1)='4s2 4p6 4d10 5s0.0'
configts(2)='4s2 4p6 4d9.5 5s0.5'
configts(3)='4s2 4p6 4d9.5 5s0 5p0.5'
configts(4)='4s2 4p6 4d9 5s1 5p0'
configts(5)='4s2 4p6 4d9 5s0 5p1'
/
EOF
cat > Ag.$fct-spn-kjpaw_psl.1.0.0.test.in << EOF
&input
title='Ag',
zed=47.,
rel=$nrel,
config='[Kr] 4d9.5 5s1.5 5p0.0',
iswitch=2,
/
&test
file_pseudo='$psdir/Ag.$fct-spn-kjpaw_psl.1.0.0.UPF',
nconf=5
frozen_core=$frozen_core,
configts(1)='4s2 4p6 4d9.5 5s1.5 5p0',
configts(2)='4s2 4p6 4d10 5s1 ',
configts(3)='4s2 4p6 4d8.5 5s1.5 5p1.0',
configts(4)='4s2 4p6 4d9 5s2 5p0',
configts(5)='4s2 4p6 4d10. 5s0 5p0',
/
EOF
cat > Cd.$fct-spn-kjpaw_psl.1.0.0.test.in << EOF
&input
title='Cd',
zed=48.,
rel=$nrel,
config='[Kr] 4d9.5 5s2.0 5p0.5',
iswitch=2,
/
&test
file_pseudo='$psdir/Cd.$fct-spn-kjpaw_psl.1.0.0.UPF',
nconf=5
frozen_core=$frozen_core,
configts(1)='4s2 4p6 4d9.5 5s2 5p0.5 ',
configts(2)='4s2 4p6 4d9.5 5s2 5p0',
configts(3)='4s2 4p6 4d10 5s2 5p0',
configts(4)='4s2 4p6 4d10 5s1 5p0',
configts(5)='4s2 4p6 4d9 5s2 5p0',
/
EOF
cat > In.$fct-dn-kjpaw_psl.1.0.0.test.in << EOF
&input
title='In',
zed=49.,
rel=$nrel,
config='[Kr] 4d10.0 5s2.0 5p1.0 5d-1',
iswitch=2,
/
&test
file_pseudo='$psdir/In.$fct-dn-kjpaw_psl.1.0.0.UPF',
nconf=5
frozen_core=$frozen_core,
configts(1)='4d10 5s2 5p1'
configts(2)='4d10 5s2 5p0 5d0'
configts(3)='4d10 5s2 5p0 5d0'
configts(4)='4d10 5s1 5p2'
configts(5)='4d10 5s1 5p1 5d0'
/
EOF
cat > Sn.$fct-dn-kjpaw_psl.1.0.0.test.in << EOF
&input
title='Sn',
zed=50.,
rel=$nrel,
config='[Kr] 4d10.0 5s2.0 5p2.0 5d-1',
iswitch=2,
/
&test
file_pseudo='$psdir/Sn.$fct-dn-kjpaw_psl.1.0.0.UPF',