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【答案】应助回帖
★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★
感谢参与，应助指数 +1
chuanghua304: 金币+15, ★★★很有帮助, 谢谢，真速度。 2014-06-26 22:47:35
franch: 金币+2, 谢谢回帖交流。。。 2014-07-08 09:49:18
#! /bin/bash
# ncores
NCORE=24
# dft flavor
dft="pz-vbc"
# celldm related vars
alist="2.20 2.25 2.30 2.35 2.40 2.45 2.50 2.55 2.60 2.65 2.70 2.75"
a2b="1.889726124546135"
vacc="18.0"
for a in $alist ; do
celldm1=$(awk 'BEGIN{printf("%11.9f", '$a' * '$a2b')}')
celldm3=$(awk 'BEGIN{printf("%11.9f", '$vacc' / '$a' )}')
cat > $a.in << EOF
&CONTROL
prefix = '$a'
calculation = 'relax'
restart_mode = 'from_scratch'
pseudo_dir = './'
outdir = './'
wfcdir = './'
verbosity = 'high'
wf_collect = .TRUE.
nstep = 250
etot_conv_thr = 7.3d-5
forc_conv_thr = 3.8d-4
tprnfor = .TRUE.
/
&SYSTEM
ibrav = 4
celldm(1) = $celldm1
celldm(3) = $celldm3
ntyp = 1
nat = 2
nbnd = 8
occupations = 'smearing'
smearing = 'mp'
degauss = 0.015
ecutwfc = 60.0
/
&ELECTRONS
electron_maxstep = 250
conv_thr = 1.0d-8
mixing_mode = 'plain'
mixing_beta = 0.7
mixing_ndim = 8
diagonalization = 'david'
diago_david_ndim = 4
/
&IONS
ion_dynamics = 'bfgs'
bfgs_ndim = 1
/
ATOMIC_SPECIES
C 12.011 C.$dft.UPF
ATOMIC_POSITIONS {crystal}
C 0.000000000 0.000000000 0.500000000
C 0.666666667 0.333333333 0.500000000
K_POINTS {automatic}
12 12 1 0 0 0
EOF
mpirun -np $NCORE pw.x -in $a.in > $a.out
wait
rm -r $a.save
done |
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