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us_ps_test_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
psdir=./PSEUDOPOTENTIALS
frozen_core=.true.
cat > Li.$fct-sl-rrkjus_psl.1.0.0.test.in << EOF
&input
title='Li',
zed=3.0,
rel=$nrel,
config='1s2 2s1 2p0 3d-2',
iswitch=2,
/
&test
file_pseudo='$psdir/Li.$fct-sl-rrkjus_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-sl-rrkjus_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.$fct-sl-rrkjus_psl.1.0.0.UPF',
nconf=5,
frozen_core=$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 > Be.$fct-n-rrkjus-psl.1.0.0.test.in << EOF
&input
title='Be',
zed=4.0,
rel=$nrel,
config='[He] 2s2.0 2p0.0',
iswitch=2,
/
&test
file_pseudo='$psdir/Be.$fct-n-rrkjus_psl.1.0.0.UPF',
nconf=5,
frozen_core=$frozen_core,
configts(1)='2s2'
configts(2)='2s1 2p1'
configts(3)='2s1 2p0'
configts(4)='2s0.5 2p1'
configts(5)='2s0.5 2p0'
/
EOF
cat > O.$fct-nl-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.$fct-nl-kjpaw_psl.1.0.0.UPF',
nconf=5,
frozen_core=$frozen_core,
configts(1)='2s2 2p4'
configts(2)='2s2 2p3'
configts(3)='2s2 2p2'
configts(4)='2s1 2p5'
configts(5)='2s1 2p4'
/
EOF
cat > Na.$fct-spnl-rrkjus_psl.1.0.0.test.in << EOF
&input
title='Na',
zed=11.0,
rel=$nrel,
config='[Ne] 3s0.5 3p0 3d-2',
iswitch=2,
/
&test
file_pseudo='$psdir/Na.$fct-spnl-rrkjus_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-spnl-rrkjus_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.$fct-spnl-rrkjus_psl.1.0.0.UPF',
nconf=5
frozen_core=$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.$fct-nl-rrkjus_psl.1.0.0.in << EOF
&input
title='Al',
zed=13.0,
rel=$nrel,
config='[Ne] 3s2 3p1 3d-2.0 4f-2.0',
iswitch=2,
/
&test
file_pseudo='$psdir/Al.$fct-nl-rrkjus_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-nl-rrkjus_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.$fct-nl-rrkjus_psl.1.0.0.UPF',
nconf=5,
frozen_core=$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.$fct-nl-rrkjus_psl.1.0.0.test.in << EOF
&input
title='P',
zed=15.,
rel=$nrel,
config='[Ne] 3s2 3p3 3d-2',
iswitch=2,
/
&test
file_pseudo='$psdir/P.$fct-nl-rrkjus_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-nl-rrkjus_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.$fct-nl-rrkjus_psl.1.0.0.UPF',
nconf=5,
frozen_core=$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.$fct-nl-rrkjus_psl.1.0.0.test.in << EOF
&input
title='Cl',
zed=17,
rel=$nrel,
config='[Ne] 3s2 3p5 3d-2',
iswitch=2,
/
&test
file_pseudo='$psdir/Cl.$fct-nl-rrkjus_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-nl-rrkjus_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.$fct-nl-rrkjus_psl.1.0.0.UPF',
nconf=5
frozen_core=$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 > V.$fct-spnl-rrkjus_psl.1.0.0.test.in << EOF
&input
title='V',
zed=23.0,
rel=$nrel,
config='[Ar] 3d3.0 4s2 4p0',
iswitch=2,
/
&test
file_pseudo='$psdir/V.$fct-spnl-rrkjus_psl.1.0.0.UPF',
nconf=5
frozen_core=$frozen_core,
configts(1)='3s2 3p6 3d3 4s2'
configts(2)='3s2 3p6 3d3 4s1 4p1'
configts(3)='3s2 3p6 3d3 4s1'
configts(4)='3s2 3p6 3d2 4s2 4p0'
configts(5)='3s2 3p6 3d4 4s1'
/
EOF
cat > Fe.$fct-n-rrkjus_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.$fct-n-rrkjus_psl.1.0.0.UPF',
nconf=5,
frozen_core=$frozen_core,
configts(1)='4s2 3d6'
configts(2)='4s1 4p0 3d7'
configts(3)='4s1 4p1 3d6'
configts(4)='4s1 4p0 3d6.5'
configts(5)='4s1 4p0 3d7'
/
EOF
cat > Co.$fct-n-rrkjus_psl.1.0.0.test.in << EOF
&input
title='Co',
zed=27.,
rel=$nrel,
config='[Ar] 4s2 3d7 4p0',
iswitch=2,
/
&test
file_pseudo='$psdir/Co.$fct-n-rrkjus_psl.1.0.0.UPF',
nconf=5
frozen_core=$frozen_core,
configts(1)='3d7 4s2 4p0'
configts(2)='3d7 4s1 4p0'
configts(3)='3d7 4s0 4p0'
configts(4)='3d8 4s1'
configts(5)='3d8 4s0 4p0'
/
EOF
cat > Ni.$fct-n-rrkjus_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.$fct-n-rrkjus_psl.1.0.0.UPF',
nconf=5,
frozen_core=$frozen_core,
configts(1)='3d8 4s2'
configts(2)='3d9 4s1'
configts(3)='3d8 4s1 4p0'
configts(4)='3d8 4s1 4p0.5'
configts(5)='3d7.5 4s2 4p0'
/
EOF
cat > Cu.$fct-dn-rrkjus_psl.1.0.0.test.in << EOF
&input
title='Cu',
zed=29.,
rel=$nrel,
config='[Ar] 3d9.5 4s1.5 4p0.0',
iswitch=2,
/
&test
file_pseudo='$psdir/Cu.$fct-dn-rrkjus_psl.1.0.0.UPF',
nconf=5
frozen_core=$frozen_core,
configts(1)='4s1 3d10'
configts(2)='4s1.5 4p0 3d9.5'
configts(3)='4s2 4p0 3d9'
configts(4)='4s1 4p1 3d9'
configts(5)='4s0 4p0 3d10'
/
EOF
cat > Zn.$fct-dn-rrkjus_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.$fct-dn-rrkjus_psl.1.0.0.UPF',
nconf=5,
frozen_core=$frozen_core,
configts(1)='4s2 3d10'
configts(2)='4s2 4p0 3d9'
configts(3)='4s1 4p0 3d10'
configts(4)='4s1 4p1 3d9.5'
configts(5)='4s0 4p1 3d10'
/
EOF
cat > Ga.$fct-dnl-rrkjus_psl.1.0.0.test.in << EOF
&input
title='Ga',
zed=31.,
rel=$nrel,
config='[Ar] 3d10.0 4s2.0 4p1.0 4d-2',
iswitch=2,
/
&test
file_pseudo='$psdir/Ga.$fct-dnl-rrkjus_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-n-rrkjus_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.$fct-n-rrkjus_psl.1.0.0.UPF',
nconf=5
frozen_core=$frozen_core,
configts(1)='4s2 4p2'
configts(2)='4s2 4p1 4d0'
configts(3)='4s2 4p0.5 4d0'
configts(4)='4s1 4p2 4d0'
configts(5)='4s1 4p3'
/
EOF
cat > As.$fct-n-rrkjus_psl.1.0.0.test.in << EOF
&input
title='As',
zed=33.,
rel=$nrel,
config='[Ar] 3d10.0 4s2.0 4p3.0 4d-2.0',
iswitch=2,
/
&test
file_pseudo='$psdir/As.$fct-n-rrkjus_psl.1.0.0.UPF',
nconf=5,
frozen_core=$frozen_core,
configts(1)='4s2 4p3'
configts(2)='4s2 4p2 4d0'
configts(3)='4s2 4p2 4d0.5'
configts(4)='4s1 4p3 4d0'
configts(5)='4s1 4p4'
/
EOF
cat > Se.$fct-n-rrkjus_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.$fct-n-rrkjus_psl.1.0.0.UPF',
nconf=5,
frozen_core=$frozen_core,
configts(1)='4s2 4p4'
configts(2)='4s2 4p3'
configts(3)='4s1 4p5'
configts(4)='4s1 4p4'
configts(5)='4s2 4p2'
/
EOF
cat > Br.$fct-n-rrkjus_psl.1.0.0.test.in << EOF
&input
title='Br',
zed=35.,
rel=$nrel,
config='[Ar] 3d10.0 4s2.0 4p5.0 4d-2.0',
iswitch=2,
/
&test
file_pseudo='$psdir/Br.$fct-n-rrkjus_psl.1.0.0.UPF',
nconf=5,
frozen_core=$frozen_core,
configts(1)='4s2 4p5'
configts(2)='4s2 4p4 4d0'
configts(3)='4s1 4p5 4d0'
configts(4)='4s1 4p4'
configts(5)='4s1 4p6'
/
EOF
cat > Pd.$fct-n-rrkjus_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.$fct-n-rrkjus_psl.1.0.0.UPF',
nconf=5,
frozen_core=$frozen_core,
configts(1)='4d10 5s0.0'
configts(2)='4d9.5 5s0.5'
configts(3)='4d9.5 5s0 5p0.5'
configts(4)='4d9 5s1 5p0'
configts(5)='4d9 5s0 5p1'
/
EOF
cat > Ag.$fct-n-rrkjus_psl.1.0.0.test.in << EOF
&input
title='Ag',
zed=47.,
rel=$nrel,
config='[Kr] 4d9.5 5s1.5 5p0.0',
iswitch=2,
/
&test
file_pseudo='$psdir/Ag.$fct-n-rrkjus_psl.1.0.0.UPF',
nconf=5
frozen_core=$frozen_core,
configts(1)='4d9.5 5s1.5 5p0',
configts(2)='4d10 5s1 ',
configts(3)='4d9.5 5s0.5 5p1.0',
configts(4)='4d9 5s2 5p0',
configts(5)='4d10. 5s0 5p0',
/
EOF
cat > Cd.$fct-n-rrkjus_psl.1.0.0.test.in << EOF
&input
title='Cd',
zed=48.,
rel=$nrel,
config='[Kr] 4d10 5s2.0 5p0.',
iswitch=2,
/
&test
file_pseudo='$psdir/Cd.$fct-n-rrkjus_psl.1.0.0.UPF',
nconf=5
frozen_core=$frozen_core,
configts(1)='5s2 4d10'
configts(2)='5s1 5p0 4d10'
configts(3)='5s2 5p0 4d9'
configts(4)='5s1 5p0.5 4d10'
configts(5)='5s2 5p1 4d9'
/
EOF
cat > Sb.$fct-n-rrkjus_psl.1.0.0.test.in << EOF
&input
title='Sb',
zed=51.,
rel=$nrel,
config='[Kr] 4d10.0 5s2.0 5p3.0 5d-2.0',
iswitch=2,
/
&test
file_pseudo='$psdir/Sb.$fct-n-rrkjus_psl.1.0.0.UPF',
nconf=5
frozen_core=$frozen_core,
configts(1)='5s2 5p3'
configts(2)='5s2 5p2 5d0'
configts(3)='5s2 5p2 5d0.5'
configts(4)='5s1 5p3 5d0'
configts(5)='5s1 5p3 5d0.5'
/
EOF
cat > Te.$fct-n-rrkjus_psl.1.0.0.test.in << EOF
&input
title='Te',
zed=52.,
rel=$nrel,
config='[Kr] 4d10.0 5s2.0 5p4.00 5d-2.0',
iswitch=2,
/
&test
file_pseudo='$psdir/Te.$fct-n-rrkjus_psl.1.0.0.UPF',
nconf=5,
frozen_core=$frozen_core,
configts(1)='5s2 5p4'
configts(2)='5s2 5p3 5d0'
configts(3)='5s2 5p3 5d0.5'
configts(4)='5s1 5p5'
configts(5)='5s1 5p4 5d0'
/
EOF
cat > I.$fct-n-rrkjus_psl.1.0.0.test.in << EOF
&input
title='I',
zed=53.,
rel=$nrel,
config='[Kr] 4d10.0 5s2.0 5p5.0 5d-2.0',
iswitch=2,
/
&test
file_pseudo='$psdir/I.$fct-n-rrkjus_psl.1.0.0.UPF',
nconf=5
frozen_core=$frozen_core,
configts(1)='5s2 5p5'
configts(2)='5s2 5p4 5d0'
configts(3)='5s1 5p5 5d1'
configts(4)='5s2 5p4 5d0.5'
configts(5)='5s1 5p6'
/
EOF
cat > Cs.$fct-spnl-rrkjus_psl.1.0.0.test.in << EOF
&input
title='Cs',
zed=55.0,
rel=$nrel,
config='[Xe] 5d0.0 6s1 6p0',
iswitch=2,
/
&test
file_pseudo='$psdir/Cs.$fct-spnl-rrkjus_psl.1.0.0.UPF',
nconf=5
frozen_core=$frozen_core,
configts(1)='5s2 5p6 6s1'
configts(2)='5s2 5p6 6s0 6p1'
configts(3)='5s2 5p6 6s0.5 6p0'
configts(4)='5s2 5p6 6s0.5 6p0.5'
configts(5)='5s2 5p6 6s0 6p0 5d1'
/
EOF
cat > Ce.$fct-spdn-rrkjus_psl.1.0.0.test.in << EOF
&input
title='Ce',
zed=58.0,
rel=$nrel,
config='[Xe] 4f1 5d1.0 6s1.5 6p0.5',
iswitch=2,
/
&test
file_pseudo='$psdir/Ce.$fct-spdn-rrkjus_psl.1.0.0.UPF',
nconf=5,
configts(1)='5s2 5p6 6s1.5 6p0.5 5d1 '
configts(2)='5s2 5p6 6s2 6p0 5d1 '
configts(3)='5s2 5p6 6s2 6p1. 5d0 '
configts(4)='5s2 5p6 6s2 6p0. 5d0 '
configts(5)='5s2 5p6 6s1 6p0. 5d1 '
/
EOF
cat > Pr.$fct-spdn-rrkjus_psl.1.0.0.test.in << EOF
&input
title='Pr',
zed=59.0,
rel=$nrel,
config='[Xe] 4f2.0 5d1.0 6s1.5 6p0.5',
iswitch=2,
/
&test
file_pseudo='$psdir/Pr.$fct-spdn-rrkjus_psl.1.0.0.UPF',
nconf=5,
configts(1)='5s2 5p6 6s1.5 6p0.5 5d1'
configts(2)='5s2 5p6 6s2 6p0 5d1'
configts(3)='5s2 5p6 6s1 6p0. 5d1'
configts(4)='5s2 5p6 6s1 6p1. 5d1'
configts(5)='5s2 5p6 6s0 6p0. 5d1'
/
EOF
cat > Nd.$fct-spdn-rrkjus_psl.1.0.0.test.in << EOF
&input
title='Nd',
zed=60.0,
rel=$nrel,
config='[Xe] 4f3.0 5d1.0 6s1.5 6p0.5',
iswitch=2,
/
&test
file_pseudo='$psdir/Nd.$fct-spdn-rrkjus_psl.1.0.0.UPF',
nconf=5,
configts(1)='5s2 5p6 6s1.5 6p0.5 5d1'
configts(2)='5s2 5p6 6s2 6p0 5d1'
configts(3)='5s2 5p6 6s1 6p1 5d1'
configts(4)='5s2 5p6 6s1 6p0 5d1'
configts(5)='5s2 5p6 6s0 6p1 5d1'
/
EOF
cat > Pm.$fct-spdn-rrkjus_psl.1.0.0.test.in << EOF
&input
title='Pm',
zed=61.0,
rel=$nrel,
config='[Xe] 4f4.0 5d1.0 6s1.5 6p0.5',
iswitch=2,
/
&test
file_pseudo='$psdir/Pm.$fct-spdn-kjpaw_psl.1.0.0.UPF',
nconf=5,
configts(1)='5s2 5p6 6s1.5 6p0.5 5d1'
configts(2)='5s2 5p6 6s2 6p0 5d1'
configts(3)='5s2 5p6 6s1 6p0. 5d1'
configts(4)='5s2 5p6 6s1 6p1. 5d1'
configts(5)='5s2 5p6 6s0 6p1. 5d1'
/
EOF
cat > Sm.$fct-spdn-rrkjus_psl.1.0.0.test.in << EOF
&input
title='Sm',
zed=62.0,
rel=$nrel,
config='[Xe] 4f5.0 5d1.0 6s1.5 6p0.5',
iswitch=2,
/
&test
file_pseudo='$psdir/Sm.$fct-spdn-rrkjus_psl.1.0.0.UPF',
nconf=5,
configts(1)='5s2 5p6 6s1.5 6p0.5 5d1'
configts(2)='5s2 5p6 6s2 6p0 5d1'
configts(3)='5s2 5p6 6s1 6p0. 5d1'
configts(4)='5s2 5p6 6s1 6p1. 5d1'
configts(5)='5s2 5p6 6s0 6p1. 5d1'
/
EOF
cat > Eu.$fct-spdn-rrkjus_psl.1.0.0.test.in << EOF
&input
title='Eu',
zed=63.0,
rel=$nrel,
config='[Xe] 4f6.0 5d1.0 6s1.5 6p0.5',
iswitch=2,
/
&test
file_pseudo='$psdir/Eu.$fct-spdn-rrkjus_psl.1.0.0.UPF',
nconf=5,
configts(1)='5s2 5p6 6s1.5 6p0.5 5d1'
configts(2)='5s2 5p6 6s2 6p0 5d1'
configts(3)='5s2 5p6 6s1 6p0. 5d1'
configts(4)='5s2 5p6 6s1 6p1. 5d1'
configts(5)='5s2 5p6 6s0 6p1. 5d1'
/
EOF
cat > Gd.$fct-spdn-rrkjus_psl.1.0.0.test.in << EOF
&input
title='Gd',
zed=64.0,
rel=$nrel,
config='[Xe] 4f7.0 5d1.0 6s1.5 6p0.5',
iswitch=2,
/
&test
file_pseudo='$psdir/Gd.$fct-spdn-rrkjus_psl.1.0.0.UPF',
nconf=5,
configts(1)='5s2 5p6 6s1.5 6p0.5 5d1 '
configts(2)='5s2 5p6 6s2 6p0 5d1 '
configts(3)='5s2 5p6 6s1 6p0. 5d1 '
configts(4)='5s2 5p6 6s1 6p1. 5d1 '
configts(5)='5s2 5p6 6s0 6p1. 5d1 '
/
EOF
cat > Tb.$fct-spdn-rrkjus_psl.1.0.0.test.in << EOF
&input
title='Tb',
zed=65.0,
rel=$nrel,
config='[Xe] 4f8.0 5d1.0 6s1.5 6p0.5',
iswitch=2,
/
&test
file_pseudo='$psdir/Tb.$fct-spdn-rrkjus_psl.1.0.0.UPF',
nconf=5,
configts(1)='5s2 5p6 6s1.5 6p0.5 5d1'
configts(2)='5s2 5p6 6s2 6p0. 5d1'
configts(3)='5s2 5p6 6s1 6p0. 5d1'
configts(4)='5s2 5p6 6s1 6p1. 5d1'
configts(5)='5s2 5p6 6s0 6p1. 5d1'
/
EOF
cat > Dy.$fct-spdn-kjpaw_psl.1.0.0.test.in << EOF
&input
title='Dy',
zed=66.0,
rel=$nrel,
config='[Xe] 4f9.0 5d1.0 6s1.5 6p0.5',
iswitch=2,
/
&test
file_pseudo='$psdir/Dy.$fct-spdn-kjpaw_psl.1.0.0.UPF',
nconf=5,
configts(1)='5s2 5p6 6s1.5 6p0.5 5d1'
configts(2)='5s2 5p6 6s2 6p0 5d1'
configts(3)='5s2 5p6 6s1 6p0. 5d1'
configts(4)='5s2 5p6 6s1 6p1. 5d1'
configts(5)='5s2 5p6 6s0 6p1. 5d1'
/
EOF
cat > Ho.$fct-spdn-rrkjus_psl.1.0.0.test.in << EOF
&input
title='Ho',
zed=67.0,
rel=$nrel,
config='[Xe] 4f10.0 5d1.0 6s1.5 6p0.5',
iswitch=2,
/
&test
file_pseudo='$psdir/Ho.$fct-spdn-rrkjus_psl.1.0.0.UPF',
nconf=5,
configts(1)='5s2 5p6 6s1.5 6p0.5 5d1'
configts(2)='5s2 5p6 6s2 6p0 5d1'
configts(3)='5s2 5p6 6s1 6p0. 5d1'
configts(4)='5s2 5p6 6s1 6p1. 5d1'
configts(5)='5s2 5p6 6s0 6p1. 5d1'
/
EOF
cat > Er.$fct-spdn-kjpaw_psl.1.0.0.test.in << EOF
&input
title='Er',
zed=68.0,
rel=$nrel,
config='[Xe] 4f11 5d1.0 6s1.5 6p0.5',
iswitch=2,
/
&test
file_pseudo='$psdir/Er.$fct-spdn-kjpaw_psl.1.0.0.UPF',
nconf=5,
configts(1)='5s2 5p6 6s1.5 6p0.5 5d1'
configts(2)='5s2 5p6 6s2 6p0 5d1'
configts(3)='5s2 5p6 6s1 6p0. 5d1'
configts(4)='5s2 5p6 6s1 6p1. 5d1'
configts(5)='5s2 5p6 6s0 6p1. 5d1.5'
/
EOF
cat > Tm.$fct-spdn-rrkjus_psl.1.0.0.test.in << EOF
&input
title='Tm',
zed=69.0,
rel=$nrel,
config='[Xe] 4f12 5d1.0 6s1.5 6p0.5',
iswitch=2,
/
&test
file_pseudo='$psdir/Tm.$fct-spdn-rrkjus_psl.1.0.0.UPF',
nconf=5,
configts(1)='5s2 5p6 6s1.5 6p0.5 5d1'
configts(2)='5s2 5p6 6s2 6p0 5d1'
configts(3)='5s2 5p6 6s1 6p0. 5d1'
configts(4)='5s2 5p6 6s1 6p1. 5d1'
configts(5)='5s2 5p6 6s0 6p1. 5d1.5'
/
EOF
cat > Yb.$fct-spdn-rrkjus_psl.1.0.0.test.in << EOF
&input
title='Yb',
zed=70.0,
rel=$nrel,
config='[Xe] 4f13.0 5d1.0 6s1.5 6p0.5',
iswitch=2,
/
&test
file_pseudo='$psdir/Yb.$fct-spdn-rrkjus_psl.1.0.0.UPF',
nconf=5,
configts(1)='5s2 5p6 6s1.5 6p0.5 5d1'
configts(2)='5s2 5p6 6s2 6p0 5d1'
configts(3)='5s2 5p6 6s1 6p0. 5d1'
configts(4)='5s2 5p6 6s1 6p1. 5d1'
configts(5)='5s2 5p6 6s0 6p1. 5d1.5'
/
EOF
cat > Lu.$fct-spdn-rrkjus_psl.1.0.0.test.in << EOF
&input
title='Lu',
zed=71.0,
rel=$nrel,
config='[Xe] 4f14.0 5d1.0 6s1.5 6p0.5',
iswitch=2,
/
&test
file_pseudo='$psdir/Lu.$fct-spdn-rrkjus_psl.1.0.0.UPF',
nconf=5,
configts(1)='5s2 5p6 6s1.5 6p0.5 5d1'
configts(2)='5s2 5p6 6s2 6p0 5d1'
configts(3)='5s2 5p6 6s1 6p0. 5d1'
configts(4)='5s2 5p6 6s1 6p1. 5d1'
configts(5)='5s2 5p6 6s0 6p1. 5d1.5'
/
EOF
cat > Hf.$fct-spn-rrkjus_psl.1.0.0.test.in << EOF
&input
title='Hf',
zed=72.0,
rel=$nrel,
config='[Xe] 4f14 5d2.0 6s2 6p0',
iswitch=2,
/
&test
file_pseudo='$psdir/Hf.$fct-spn-rrkjus_psl.1.0.0.UPF',
nconf=5
frozen_core=$frozen_core,
configts(1)='5s2 5p6 5d2 6s2'
configts(2)='5s2 5p6 5d2 6s1 6p1'
configts(3)='5s2 5p6 5d2 6s1 6p0'
configts(4)='5s2 5p6 5d2 6s0 6p0'
configts(5)='5s2 5p6 5d1 6s2 6p0'
/
EOF
cat > Ta.$fct-spn-rrkjus_psl.1.0.0.test.in << EOF
&input
title='Ta',
zed=73.0,
rel=$nrel,
config='[Xe] 4f14 5d3.0 6s2 6p0',
iswitch=2,
/
&test
file_pseudo='$psdir/Ta.$fct-spn-rrkjus_psl.1.0.0.UPF',
nconf=5,
frozen_core=$frozen_core,
configts(1)='5s2 5p6 5d3 6s2 6p0'
configts(2)='5s2 5p6 5d3 6s1 6p1'
configts(3)='5s2 5p6 5d3 6s1 6p0'
configts(4)='5s2 5p6 5d2 6s2 6p0'
configts(5)='5s2 5p6 5d2 6s1 6p1'
/
EOF
cat > W.$fct-spn-rrkjus_psl.1.0.0.test.in << EOF
&input
title='W',
zed=74.0,
rel=$nrel,
config='[Xe] 4f14 5d4.0 6s2 6p0',
iswitch=2,
/
&test
file_pseudo='$psdir/W.$fct-spn-rrkjus_psl.1.0.0.UPF',
nconf=5
frozen_core=$frozen_core,
configts(1)='5s2 5p6.0 5d4 6s2'
configts(2)='5s2 5p6.0 5d4 6s1 6p1'
configts(3)='5s2 5p6.0 5d4 6s1 6p0'
configts(4)='5s2 5p6.0 5d3 6s2 6p0'
configts(5)='5s2 5p6.0 5d3 6s1'
/
EOF
cat > W.$fct-spn-rrkjus_psl.1.0.1.test.in << EOF
&input
title='W',
zed=74.0,
rel=$nrel,
config='[Xe] 4f14 5d4.0 6s2 6p0',
iswitch=2,
/
&test
file_pseudo='$psdir/W.$fct-spn-rrkjus_psl.1.0.1.UPF',
nconf=5
frozen_core=$frozen_core,
configts(1)='5s2 5p6.0 5d4 6s2'
configts(2)='5s2 5p6.0 5d4 6s1 6p1'
configts(3)='5s2 5p6.0 5d4 6s1 6p0'
configts(4)='5s2 5p6.0 5d3 6s2 6p0'
configts(5)='5s2 5p6.0 5d3 6s1'
/
EOF
cat > Re.$fct-spn-rrkjus_psl.1.0.0.test.in << EOF
&input
title='Re',
zed=75.0,
rel=$nrel,
config='[Xe] 4f14 5d5.0 6s2 6p0',
iswitch=2,
/
&test
file_pseudo='$psdir/Re.$fct-spn-rrkjus_psl.1.0.0.UPF',
nconf=5
frozen_core=$frozen_core,
configts(1)='5s2 5p6 5d5 6s2'
configts(2)='5s2 5p6 5d5 6s1.5 6p0'
configts(3)='5s2 5p6 5d5 6s1 6p1'
configts(4)='5s2 5p6 5d4 6s2'
configts(5)='5s2 5p6 5d6 6s1'
/
EOF
cat > Os.$fct-spn-rrkjus_psl.1.0.0.test.in << EOF
&input
title='Os',
zed=76.,
rel=$nrel,
iswitch=2,
config='[Xe] 4f14.0 5d6.0 6s2.0 6p0.0',
/
&test
file_pseudo='$psdir/Os.$fct-spn-rrkjus_psl.1.0.0.UPF',
nconf=5
frozen_core=$frozen_core,
configts(1)='5s2 5p6 5d6 6s2 6p0',
configts(2)='5s2 5p6 5d6 6s1 6p1',
configts(3)='5s2 5p6 5d6 6s1 6p0',
configts(4)='5s2 5p6 5d5 6s2 6p0',
configts(5)='5s2 5p6 5d7 6s1 6p0',
/
EOF
cat > Ir.$fct-spn-rrkjus_psl.1.0.0.test.in << EOF