【答案】应助回帖

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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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2楼2014-06-26 22:08:10

已阅关注TA 给TA发消息送TA红花 TA的回帖

liqizuiyang

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引用回帖:

3楼: Originally posted by chuanghua304 at 2014-06-26 22:47:56
这个还需要再拟合嘛？

需要拟合。

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4楼2014-06-27 14:21:45

已阅关注TA 给TA发消息送TA红花 TA的回帖

胡永红

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【答案】应助回帖

这个软件算掺杂很好，不知道计算所需内存需求大不大，相比VASP，还有时间长不长？！

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hyhhc

5楼2014-06-30 08:01:23

已阅关注TA 给TA发消息送TA红花 TA的回帖

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