#!/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