vasp_tools/outcar2moldyn

   1 #!/bin/bash
   2
   3 rm -rf video
   4 mkdir -p video
   5
   6 sicnt=`grep 'ions per' OUTCAR | awk '{ print $5 }'`
   7 ccnt=`grep 'ions per' OUTCAR | awk '{ print $6 }'`
   8
   9 ((total=sicnt+ccnt))
  10
  11 echo "parsing OUTCAR file ..."
  12 echo "  Si: $sicnt, C: $ccnt, total: $total"
  13
  14 cnt=0
  15 tcnt=0
  16
  17 cx=1.0
  18 cy=1.0
  19 cz=0.8
  20
  21 sed -n -e '/POSITION/,/total/p' OUTCAR | \
  22         grep -v POS | grep -v total | grep -v -- ^\ - | \
  23         while read x y z fx fy fz; do
  24
  25         time=`printf "%05d" $tcnt`
  26         echo -en "$tcnt/$cnt "
  27         [ "$cnt" = "0" ] && \
  28                 echo "# P $total $time <$cx,$cy,$cz>" > \
  29                         video/atomic_conf_$time.xyz
  30
  31         type="Si"
  32         color="Yellow"
  33         force=`echo "sqrt($fx*$fx+$fy*$fy+$fz*$fz)" | bc`
  34         if [ $cnt -ge $sicnt ]; then
  35                 type="C"
  36                 color="Gray"
  37         fi
  38         echo "$type $x $y $z $color $force" >> \
  39                 video/atomic_conf_$time.xyz
  40
  41         ((cnt+=1))
  42         if [ $cnt -eq $total ]; then
  43                 cnt=0
  44                 ((tcnt+=1))
  45                 echo
  46         fi
  47 done
  48
  49 echo
  50