vasp_tools/mig_fullct.sh

   1 #!/bin/bash
   2
   3 # migration
   4
   5 if [ ! -f POSCAR.init ]; then
   6         echo "no initial configuration file, aborting ..."
   7         exit
   8 fi
   9
  10 if [ ! -f POSCAR.final ]; then
  11         echo "no final configuration file, aborting ..."
  12         exit
  13 fi
  14
  15 echo "Info:"
  16 echo $LANG
  17 bash --version
  18 echo
  19 echo
  20
  21 ((steps=10))
  22 ((count=1))
  23 ((offset=8))
  24
  25 while [ $count -le $steps ]; do
  26
  27         cnt=`printf "%02d" $count`
  28
  29         # create the POSCAR file
  30         if [ $count -eq 1 ]; then
  31                 cp -v POSCAR.init CONTCAR
  32         fi
  33
  34         srcfile=CONTCAR
  35         sed -n 1,6p $srcfile > POSCAR
  36         echo "Transformed selective dynamics" >> POSCAR
  37         echo "Direct" >> POSCAR
  38         sicnt=`sed -n 6p $srcfile | awk '{ print $1 }'`
  39         ccnt=`sed -n 6p $srcfile | awk '{ print $2 }'`
  40         ((tot=sicnt+ccnt))
  41
  42         ((acnt=1))
  43         while [ $acnt -le $tot ]; do
  44                 ((lcnt=acnt+offset))
  45                 line="`sed -n ${lcnt}p $srcfile`"
  46                 xo=`echo $line | awk '{ print $1 }'`
  47                 yo=`echo $line | awk '{ print $2 }'`
  48                 zo=`echo $line | awk '{ print $3 }'`
  49                 line="`sed -n ${lcnt}p POSCAR.final`"
  50                 xn=`echo $line | awk '{ print $1 }'`
  51                 yn=`echo $line | awk '{ print $2 }'`
  52                 zn=`echo $line | awk '{ print $3 }'`
  53
  54                 echo "$xo $yo $zo $xn $yn $zn $count $steps" | awk '{
  55                         if($1<0) xo=$1+1.0
  56                         else xo=$1
  57                         if($2<0) yo=$2+1.0
  58                         else yo=$2
  59                         if($3<0) zo=$3+1.0
  60                         else zo=$3
  61                         if($4<0) xn=$4+1.0
  62                         else xn=$4
  63                         if($5<0) yn=$5+1.0
  64                         else yn=$5
  65                         if($6<0) zn=$6+1.0
  66                         else zn=$6
  67                         dx=xn-xo
  68                         if(dx>0.5) dx-=1.0;
  69                         if(dx<-0.5) dx+=1.0;
  70                         dy=yn-yo
  71                         if(dy>0.5) dy-=1.0;
  72                         if(dy<-0.5) dy+=1.0;
  73                         dz=zn-zo
  74                         if(dz>0.5) dz-=1.0;
  75                         if(dz<-0.5) dz+=1.0;
  76                         zrot=180.0*atan2(dx,dy)/3.14159265
  77                         xrot=-180.0*atan2(dz,sqrt(dx^2+dy^2))/3.14159265
  78                         frac=1.0/($8-$7+1)
  79                         x=xo+dx*frac
  80                         y=yo+dy*frac
  81                         z=zo+dz*frac
  82                         print " " x " " y " " z " T F T " zrot " " xrot
  83                 }' >> POSCAR
  84
  85                 ((acnt+=1))
  86         done
  87
  88         echo
  89         echo
  90         echo "run simulation $cnt ..."
  91         echo
  92         echo
  93         ../vasp.4.6-gamma-fullct/vasp
  94
  95         cp -v POSCAR POSCAR.${cnt}
  96         cp -v CONTCAR CONTCAR.${cnt}
  97         cp -v OUTCAR OUTCAR.${cnt}
  98
  99         ((count+=1))
 100 done
 101