vasp_tools/e_coh

   1 #!/bin/bash
   2
   3 file=$1
   4
   5 [ -d $1 ] && file=$1/OUTCAR
   6
   7 echo "parsing file $file ..."
   8
   9 sicnt=`grep 'ions per' $file | awk '{ print $5 }'`
  10 ccnt=`grep 'ions per' $file | awk '{ print $6 }'`
  11 [ -z $ccnt ] && ccnt=0
  12 ((total=sicnt+ccnt))
  13 echo "  Si: $sicnt, C: $ccnt, total: $total"
  14
  15 cutoff=`grep ENCUT $file | awk '{ print $3 }' | awk -F. '{ print $1 }'`
  16 echo "  cutoff: $cutoff eV"
  17
  18 pawpp=`grep POTCAR $file | tail -1 | awk '{ print $2 }'`
  19 if [ "$pawpp" = "PAW_GGA" ]; then
  20         ext=_paw_gga
  21         echo "  GGA and PAW"
  22 fi
  23 if [ "$pawpp" = "PAW" ]; then
  24         ext=_paw
  25         echo "  LDA and PAW"
  26 fi
  27 if [ "$pawpp" = "US" ]; then
  28         help=`grep GGA $file | grep eV | tail -1 | awk '{ print $1i }'`
  29         if [ -z $help ]; then
  30                 ext=_gga
  31         echo "  GGA and PP"
  32         else
  33                 ext=""
  34         echo "  LDA and PP"
  35         fi
  36 fi
  37
  38 cnt=0
  39 tcnt=0
  40
  41 energy=`grep energy\ without $file | tail -1 | awk '{ print $8 }'`
  42
  43 sifile=free_atoms/si_free_${cutoff}${ext}/OUTCAR
  44 cfile=free_atoms/c_free_${cutoff}${ext}/OUTCAR
  45
  46 if [ ! -f $sifile ]; then
  47         echo
  48         echo "$sifile not found ..."
  49         echo
  50         exit
  51 fi
  52
  53 if [ ! -f $cfile ]; then
  54         echo
  55         echo "$cfile not found ..."
  56         echo
  57         exit
  58 fi
  59
  60 free_si=`grep energy\ without $sifile | tail -1 | awk '{ print $8 }'`
  61 free_c=`grep energy\ without $cfile | tail -1 | awk '{ print $8 }'`
  62 echo "  Si correction: $free_si eV, C correction: $free_c eV"
  63
  64
  65 echo $energy $total | \
  66         awk '{ print "  total e: " $1 " eV, per atom: " $1/$2 " eV"}'
  67 echo "$energy $sicnt $ccnt $free_si $free_c" | \
  68         awk '{ print "  cohesive energy (Si and C): " ($1-$2*$4-$3*$5)/($2+$3) " eV, " $1-$2*$4-$3*$5 " eV" }'
  69 echo "$energy $sicnt $free_c" | \
  70         awk '{ print "  cohesive energy (C only): " ($1-$2*$3)/$2 " eV, " $1-$2*$3 " eV" }'
  71 #echo "$energy $total $free_si_250" | \
  72 #       awk '{ print "  cohesive energy (Si only 250): " ($1-$2*$3)/$2 " eV" }'
  73 #echo "$energy $sicnt $free_c_650" | \
  74 #       awk '{ print "  cohesive energy (C only 650): " ($1-$2*$3)/($2) " eV" }'
  75 #echo "$energy $sicnt $ccnt $free_si_650 $free_c_650" | \
  76 #       awk '{ print "  cohesive energy (Si and C 650): " ($1-$2*$4-$3*$5)/($2+$3) " eV" }'
  77 #echo "$energy $total" | \
  78 #       awk '{ print "  Si:C -> cohesive energy: "$1/$2 " eV" }'
  79
  80 echo
  81