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chuanghua304

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liqizuiyang

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chuanghua304: ½ð±Ò+15, ¡ï¡ï¡ïºÜÓаïÖú, лл£¬ÕæËÙ¶È¡£ 2014-06-26 22:47:35
franch: ½ð±Ò+2, лл»ØÌû½»Á÷¡£¡£¡£ 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
2Â¥2014-06-26 22:08:10
ÒÑÔÄ   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

chuanghua304

½û³æ (Ö°Òµ×÷¼Ò)

±¾ÌûÄÚÈݱ»ÆÁ±Î

3Â¥2014-06-26 22:47:56
ÒÑÔÄ   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

liqizuiyang

ľ³æ (ÖøÃûдÊÖ)

ÒýÓûØÌû:
3Â¥: Originally posted by chuanghua304 at 2014-06-26 22:47:56
Õâ¸ö»¹ÐèÒªÔÙÄâºÏÂ

ÐèÒªÄâºÏ¡£
4Â¥2014-06-27 14:21:45
ÒÑÔÄ   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

ºúÓÀºì

½ð³æ (СÓÐÃûÆø)

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hyhhc
5Â¥2014-06-30 08:01:23
ÒÑÔÄ   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

chuanghua304

½û³æ (Ö°Òµ×÷¼Ò)

¡ï ¡ï
franch: ½ð±Ò+2, лл»ØÌû½»Á÷¡£¡£¡£ 2014-07-08 09:49:44
±¾ÌûÄÚÈݱ»ÆÁ±Î

6Â¥2014-06-30 09:09:00
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