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us_ps_test_tot.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
cat > At.$fct-dn-rrkjus_psl.0.3.1.test.in << EOF
&input
title='At',
zed=85.,
rel=$nrel,
config='[Xe] 4f14.0 5d10.0 6s2.0 6p5.0 6d-2.0',
iswitch=2,
/
&test
file_pseudo='$psdir/At.$fct-dn-rrkjus_psl.0.3.1.UPF',
nconf=5
configts(1)='5d10 6s2 6p5'
configts(2)='5d10 6s2 6p4'
configts(3)='5d10 6s2 6p3'
configts(4)='5d10 6s1 6p5'
configts(5)='5d10 6s1 6p6'
/
EOF
#cat > Ba.$fct-spn-rrkjus_psl.0.2.3.test.in << EOF
# &input
# title='Ba',
# zed=56.0,
# rel=$nrel,
# config='[Xe] 5d0.0 6s2 6p0',
# iswitch=2,
# /
# &test
# file_pseudo='$psdir/Ba.$fct-spn-rrkjus_psl.0.2.3.UPF',
# nconf=5
# configts(1)='5s2 5p6 6s2'
# configts(2)='5s2 5p6 6s1.5 6p0'
# configts(3)='5s2 5p6 6s1 6p1'
# configts(4)='5s2 5p6 6s0.5 6p1'
# configts(5)='5s2 5p6 6s1. 6p0 5d0'
# /
#EOF
#cat > Ca.$fct-spn-rrkjus_psl.0.2.3.test.in << EOF
# &input
# title='Ca',
# zed=20.0,
# rel=$nrel,
# config='[Ar] 3d0.0 4s2.0 4p0',
# iswitch=2,
# /
# &test
# file_pseudo='$psdir/Ca.$fct-spn-rrkjus_psl.0.2.3.UPF',
# nconf=5
# 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 > Co.$fct-n-rrkjus_psl.0.2.3.test.in << EOF
&input
title='Co',
zed=27.,
rel=$nrel,
config='[Ar] 4s2 3d7 4p0',
iswitch=2,
/
&test
file_pseudo='$psdir/Co.$fct-n-rrkjus_psl.0.2.3.UPF',
nconf=5
configts(1)='3d7 4s2 4p0'
configts(2)='3d7 4s1 4p0'
configts(3)='3d7 4s0 4p0'
configts(4)='3d8 4s1'
configts(5)='3d8 4s1 4p0'
/
EOF
cat > Cr.$fct-spn-rrkjus_psl.0.2.3.test.in << EOF
&input
title='Cr',
zed=24.0,
rel=$nrel,
config='[Ar] 3d5.0 4s1 4p0',
iswitch=2,
/
&test
file_pseudo='$psdir/Cr.$fct-spn-rrkjus_psl.0.2.3.UPF',
nconf=5
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 > Cs.$fct-spn-rrkjus_psl.0.2.3.test.in << EOF
&input
title='Cs',
zed=55.0,
rel=$nrel,
config='[Xe] 5d0.0 6s1 6p0',
iswitch=2,
/
&test
file_pseudo='$psdir/Cs.$fct-spn-rrkjus_psl.0.2.3.UPF',
nconf=5
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 > Hf.$fct-spn-rrkjus_psl.0.2.test.in << EOF
# &input
# title='Hf',
# zed=72.0,
# rel=$nrel,
# config='[Xe] 4f14 5d2.0 6s2 6p0',
# iswitch=2,
# /
# &test
# file_pseudo='$psdir/Hf.$fct-spn-rrkjus_psl.0.2.UPF',
# nconf=5
# 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 > He.$fct-rrkjus_psl.0.2.3.test.in << EOF
# &input
# title='He',
# zed=2.0,
# rel=$nrel,
# config='1s2 2s-2 2p-2',
# iswitch=2,
# /
# &test
# file_pseudo='$psdir/He.$fct-rrkjus_psl.0.2.3.UPF',
# nconf=5
# 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 > K.$fct-spn-rrkjus_psl.0.2.3.test.in << EOF
# &input
# title='K',
# zed=19.0,
# rel=$nrel,
# config='[Ar] 3d-2 4s1 4p0',
# iswitch=2,
# /
# &test
# file_pseudo='$psdir/K.$fct-spn-rrkjus_psl.0.2.3.UPF',
# nconf=5
# 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 > Kr.$fct-n-rrkjus_psl.0.2.3.test.in << EOF
&input
title='Kr',
zed=36.0,
rel=$nrel,
config='[Ar] 3d10 4s2 4p6.00 4d-2.0',
iswitch=2,
/
&test
file_pseudo='$psdir/Kr.$fct-n-rrkjus_psl.0.2.3.UPF',
nconf=5
configts(1)='4s2 4p6'
configts(2)='4s2 4p5 4d0'
configts(3)='4s2 4p5 4d1'
configts(4)='4s1 4p6 4d0'
configts(5)='4s1 4p5 4d1'
/
EOF
cat > Mg.$fct-n-rrkjus_psl.0.3.0.test.in << EOF
&input
title='Mg',
zed=12.0,
rel=$nrel,
config='[Ne] 3s2.0 3p0 3d-2',
iswitch=2,
/
&test
file_pseudo='$psdir/Mg.$fct-n-rrkjus_psl.0.3.0.UPF',
nconf=4
configts(1)='3s2'
configts(2)='3s1 3p1'
configts(3)='3s0 3p2'
configts(4)='3s0 3p1'
/
EOF
cat > Mn.$fct-spn-rrkjus_psl.0.3.1.test.in << EOF
&input
title='Mn',
zed=25.0,
rel=$nrel,
config='[Ar] 3d5.0 4s2 4p0',
iswitch=2,
/
&test
file_pseudo='$psdir/Mn.$fct-spn-rrkjus_psl.0.3.1.UPF',
nconf=5
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 > Ne.$fct-n-rrkjus_psl.0.3.0.test.in << EOF
&input
title='Ne',
zed=10.0,
rel=$nrel,
config='1s2 2s2 2p6 3d-2',
iswitch=2,
/
&test
file_pseudo='$psdir/Ne.$fct-n-rrkjus_psl.0.3.0.UPF',
nconf=5
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 > Os.$fct-n-rrkjus_psl.0.2.3.test.in << EOF
&input
title='Os',
zed=76.,
rel=$nrel,
iswitch=2,
config='[Xe] 4f14.0 5d6.0 6s2.0 6p0.0',
/
&test
file_pseudo='$psdir/Os.$fct-n-rrkjus_psl.0.2.3.UPF',
nconf=5
configts(1)='5d6 6s2 6p0',
configts(2)='5d6 6s1 6p1',
configts(3)='5d6 6s1 6p0',
configts(4)='5d5 6s2 6p0',
configts(5)='5d7 6s1 6p0',
/
EOF
cat > Po.$fct-dn-rrkjus_psl.0.3.1.test.in << EOF
&input
title='Po',
zed=84.,
rel=$nrel,
config='[Xe] 4f14.0 5d10.0 6s2.0 6p4.0 6d-2',
iswitch=2,
/
&test
file_pseudo='$psdir/Po.$fct-dn-rrkjus_psl.0.3.1.UPF',
nconf=5,
configts(1)='5d10 6s2 6p4',
configts(3)='5d10 6s2 6p3',
configts(2)='5d10 6s2 6p2 6d0.5',
configts(4)='5d10 6s1 6p4',
configts(5)='5d10 6s1 6p5',
/
EOF
#cat > Rb.$fct-spn-rrkjus_psl.0.2.3.test.in << EOF
# &input
# title='Rb',
# zed=37.0,
# rel=$nrel,
# config='[Kr] 4d-2.0 5s1 5p0',
# iswitch=2,
# /
# &test
# file_pseudo='$psdir/Rb.$fct-spn-rrkjus_psl.0.2.3.UPF',
# nconf=5
# 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 > Re.$fct-spn-rrkjus_psl.0.3.1.test.in << EOF
&input
title='Re',
zed=75.0,
rel=$nrel,
config='[Xe] 4f14 5d5.0 6s2 6p0',
iswitch=2,
/
&test
file_pseudo='$psdir/Re.$fct-spn-rrkjus_psl.0.3.1.UPF',
nconf=5
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 > Rn.$fct-dn-rrkjus_psl.0.3.1.test.in << EOF
&input
title='Rn',
zed=86.,
rel=$nrel,
config='[Xe] 4f14.0 5d10.0 6s2.0 6p6.0 6d-2.0',
iswitch=2,
/
&test
file_pseudo='$psdir/Rn.$fct-dn-rrkjus_psl.0.3.1.UPF',
nconf=5
configts(1)='5d10 6s2 6p6'
configts(2)='5d10 6s2 6p5'
configts(3)='5d10 6s2 6p4'
configts(4)='5d10 6s1 6p6'
configts(5)='5d10 6s1 6p5'
/
EOF
#cat > Ru.$fct-spn-rrkjus_psl.0.3.0.test.in << EOF
# &input
# title='Ru',
# zed=44.,
# rel=$nrel,
# config='[Kr] 4d6.0 5s2.0 5p0.0',
# iswitch=2,
# /
# &test
# file_pseudo='$psdir/Ru.$fct-spn-rrkjus_psl.0.3.0.UPF',
# nconf=5,
# 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 > Sb.$fct-n-rrkjus_psl.0.3.1.test.in << EOF
&input
title='Sb',
zed=51.,
rel=$nrel,
config='[Kr] 4d10.0 5s2.0 5p3.0 5d-2.0',
iswitch=2,
/
&test
file_pseudo='$psdir/Sb.$fct-n-rrkjus_psl.0.3.1.UPF',
nconf=5
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 > Ti.$fct-spn-rrkjus_psl.0.3.1.test.in << EOF
&input
title='Ti',
zed=22.0,
rel=$nrel,
config='[Ar] 3d2.0 4s2 4p0',
iswitch=2,
/
&test
file_pseudo='$psdir/Ti.$fct-spn-rrkjus_psl.0.3.1.UPF',
nconf=5
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.$fct-spn-rrkjus_psl.0.2.3.test.in << EOF
&input
title='V',
zed=23.0,
rel=$nrel,
config='[Ar] 3d3.0 4s2 4p0',
iswitch=2,
/
&test
file_pseudo='$psdir/V.$fct-spn-rrkjus_psl.0.2.3.UPF',
nconf=5
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 > Xe.$fct-n-rrkjus_psl.0.3.1.test.in << EOF
&input
title='Xe',
zed=54.,
rel=$nrel,
config='[Kr] 4d10.0 5s2.0 5p6.0 5d-2.0',
iswitch=2,
/
&test
file_pseudo='$psdir/Xe.$fct-n-rrkjus_psl.0.3.1.UPF',
nconf=5
configts(1)='4d10 5s2 5p6'
configts(2)='4d10 5s2 5p5 5d0.5'
configts(3)='4d10 5s2 5p5 5d0'
configts(4)='4d10 5s1 5p6 5d0'
configts(5)='4d10 5s1 5p5 5d0.5'
/
EOF
cat > Y.$fct-spn-rrkjus_psl.0.2.3.test.in << EOF
&input
title='Y',
zed=39.0,
rel=$nrel,
config='[Kr] 4d1.0 5s2 5p0',
iswitch=2,
/
&test
file_pseudo='$psdir/Y.$fct-spn-rrkjus_psl.0.2.3.UPF',
nconf=5
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 > W.$fct-spn-rrkjus_psl.0.2.3.test.in << EOF
&input
title='W',
zed=74.0,
rel=$nrel,
config='[Xe] 4f14 5d4.0 6s2 6p0',
iswitch=2,
/
&test
file_pseudo='$psdir/W.$fct-spn-rrkjus_psl.0.2.3.UPF',
nconf=5
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