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generate-pw-test
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Fri, Oct 18, 15:27

generate-pw-test
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#!/bin/sh
#edit here
PSEUDO_DIR=$BENCH_DIR/PW
for ncpu in `cat ../../cores.txt`; do
#edit next line
TMP_DIR=$SCRATCH_DIR/pw$ncpu
mkdir $TMP_DIR
mkdir pw$ncpu
cd pw$ncpu
PREFIX='para'$ncpu
cat > para.scf.in << EOF
&CONTROL
calculation = 'scf',
outdir = '$TMP_DIR',
pseudo_dir = '$PSEUDO_DIR',
prefix = '$PREFIX',
/
&SYSTEM
ibrav = 6,
celldm(1) = 18.862,
celldm(3) = 1.0125,
nat = 95,
ntyp = 2,
ecutwfc = 70.0,
ecutrho = 400.0,
! nbnd = 760,
occupations = "smearing",
smearing = "m-p",
degauss = 0.02D0,
/
&ELECTRONS
electron_maxstep = 4,
conv_thr = 1.D-8,
mixing_beta = 0.4D0,
diago_david_ndim = 3,
/
ATOMIC_SPECIES
O 15.999 O.vdb.UPF
Zr 91.224 Zr.vdb.UPF
ATOMIC_POSITIONS
O 0.125773159 0.125773159 0.104156164
O 0.126750357 0.126750357 0.359129139
O 0.120591035 0.376245832 0.138023835
O 0.376245832 0.120591035 0.138023835
O 0.150262866 0.382649341 0.390818365
O 0.382649341 0.150262866 0.390818365
O 0.374996125 0.374996125 0.124185015
Zr 0.000612655 0.000612655 -0.005751244
Zr -0.000628808 0.247570077 0.246340868
Zr 0.247570077 -0.000628808 0.246340868
Zr 0.250474512 0.250474512 -0.004062341
O 0.625578479 0.124421921 0.100277109
O 0.630711659 0.119286087 0.353548454
O 0.629400194 0.373754706 0.138024894
O 0.875850411 0.124855180 0.140884972
O 0.599732982 0.367345973 0.390819736
O 0.877045779 0.126367141 0.394385811
O 0.874995036 0.375005779 0.100289514
O 0.874995360 0.374997301 0.353660411
Zr 0.496992170 -0.000616018 -0.008236449
Zr 0.512569122 0.237428520 0.236775183
Zr 0.752691814 -0.002688371 0.246191095
Zr 0.750615376 0.253008645 -0.008236940
O 0.124421921 0.625578479 0.100277109
O 0.119286087 0.630711659 0.353548454
O 0.124855180 0.875850411 0.140884972
O 0.373754706 0.629400194 0.138024894
O 0.126367141 0.877045779 0.394385811
O 0.367345973 0.599732982 0.390819736
O 0.375005779 0.874995036 0.100289514
O 0.374997301 0.874995360 0.353660411
Zr -0.000616018 0.496992170 -0.008236449
Zr -0.002688371 0.752691814 0.246191095
Zr 0.237428520 0.512569122 0.236775183
Zr 0.253008645 0.750615376 -0.008236940
O 0.117884435 0.117884435 0.614354071
O 0.126069055 0.126069055 0.864018630
O 0.124099418 0.368979378 0.647565656
O 0.368979378 0.124099418 0.647565656
O 0.126482390 0.375125238 0.899728723
O 0.375125238 0.126482390 0.899728723
O 0.375000951 0.375000951 0.593148822
O 0.374997145 0.374997145 0.863141532
Zr -0.002539837 -0.002539837 0.499407769
Zr -0.003201395 0.246975842 0.755124067
Zr 0.246975842 -0.003201395 0.755124067
Zr 0.240704574 0.240704574 0.511492014
O 0.132784953 0.617216670 0.604991051
O 0.125707105 0.624300377 0.858705885
O 0.127805173 0.867401069 0.645972832
O 0.381021601 0.625906817 0.647563983
O 0.124853419 0.875495228 0.900313336
O 0.374877404 0.623514622 0.899728498
O 0.374996064 0.875003084 0.604972655
O 0.374998620 0.874997623 0.860749908
Zr 0.003035758 0.498755513 0.499877266
Zr 0.000142706 0.749856693 0.755068667
Zr 0.250044786 0.499958505 0.751725045
Zr 0.251245380 0.746965185 0.499875748
O 0.617216670 0.132784953 0.604991051
O 0.624300377 0.125707105 0.858705885
O 0.625906817 0.381021601 0.647563983
O 0.867401069 0.127805173 0.645972832
O 0.623514622 0.374877404 0.899728498
O 0.875495228 0.124853419 0.900313336
O 0.875003084 0.374996064 0.604972655
O 0.874997623 0.374998620 0.860749908
Zr 0.498755513 0.003035758 0.499877266
Zr 0.499958505 0.250044786 0.751725045
Zr 0.749856693 0.000142706 0.755068667
Zr 0.746965185 0.251245380 0.499875748
O 0.624227310 0.624227310 0.104153807
O 0.623248856 0.623248856 0.359128804
O 0.625156988 0.874144577 0.140886290
O 0.874144577 0.625156988 0.140886290
O 0.623630068 0.872954337 0.394385672
O 0.872954337 0.623630068 0.394385672
O 0.875003741 0.875003741 0.100670052
O 0.874997882 0.874997882 0.355700396
Zr 0.499523586 0.499523586 -0.004057943
Zr 0.502431262 0.750629301 0.246337395
Zr 0.750629301 0.502431262 0.246337395
Zr 0.749391052 0.749391052 -0.005749174
O 0.632117549 0.632117549 0.614355011
O 0.623937346 0.623937346 0.864019975
O 0.622189105 0.882600474 0.645973009
O 0.882600474 0.622189105 0.645973009
O 0.625148824 0.874507899 0.900313581
O 0.874507899 0.625148824 0.900313581
O 0.874997550 0.874997550 0.609292757
O 0.874998968 0.874998968 0.860732671
Zr 0.509296679 0.509296679 0.511490822
Zr 0.503026576 0.753201014 0.755126269
Zr 0.753201014 0.503026576 0.755126269
Zr 0.752538644 0.752538644 0.499403990
K_POINTS automatic
2 2 2 1 1 1
EOF
cat > runme << EOF
mpirun -np $ncpu $ESPRESSO_DIR/pw.x < para.scf.in > para.scf.out
EOF
cd ..
done

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