X-Git-Url: https://hackdaworld.org/gitweb/?p=physik%2Fposic.git;a=blobdiff_plain;f=vasp_tools%2Fe_form_tersoff;fp=vasp_tools%2Fe_form_tersoff;h=9cbb5d257e8b8c89a7ba1ef026338a4d2f6b418a;hp=0000000000000000000000000000000000000000;hb=98df942a2412e6ace72ae221f2e967f24bba7108;hpb=a29f0d8f1217a53ac4e1b90e65d24394f7c8967f diff --git a/vasp_tools/e_form_tersoff b/vasp_tools/e_form_tersoff new file mode 100755 index 0000000..9cbb5d2 --- /dev/null +++ b/vasp_tools/e_form_tersoff @@ -0,0 +1,35 @@ +#!/bin/bash + + +if [ $# = 2 ]; then + +echo "unsupported ..." + +fi + +if [ $# = 3 ]; then + +echo "Calculation of formation energy (Method 2, two species)" + +e3=`./e_coh $3 | grep cohesive | grep and | awk '{ print $6 }'` +sicnt=`./e_coh $3 | grep ^\ \ Si: | awk '{ print $2 }' | sed 's/,//'` +ccnt=`./e_coh $3 | grep ^\ \ Si: | awk '{ print $4 }' | sed 's/,//'` +et=`echo $e3 $sicnt $ccnt | awk '{ print $1*($2+$3) }'` +echo " Interstitial configuration: `basename $3` -> $et" +e1=`./e_coh $1 | grep cohesive | grep and | awk '{ print $6 }'` +e2=`./e_coh $2 | grep cohesive | grep and | awk '{ print $6 }'` +emuc=`echo $e2 $e1 | awk '{ print 2*$1-$2 }'` +echo " Cohesive energies:" +echo " `basename $1` -> $e1 ($sicnt)" +echo " `basename $2` -> $emuc / $e2 ($ccnt)" + +((count = sicnt + ccnt)) + +#echo "$et $sicnt $e1 $ccnt $emuc" | \ +# awk '{ print " formation energy M2: "$1-$2*$3-$4*$5 " eV" }' +echo "$et $sicnt $e1 $ccnt $e2" | \ + awk '{ print " formation energy M2: "$1-($2-$4)*$3-$4*$5*2 " eV" }' +echo + +fi +