#!/bin/bash

file=$1

[ -d $1 ] && file=$1/OUTCAR

echo "parsing file $file ..."

sicnt=`grep 'ions per' $file | awk '{ print $5 }'`
ccnt=`grep 'ions per' $file | awk '{ print $6 }'`
[ -z $ccnt ] && ccnt=0
((total=sicnt+ccnt))
echo "  Si: $sicnt, C: $ccnt, total: $total"

cutoff=`grep ENCUT $file | awk '{ print $3 }' | awk -F. '{ print $1 }'`
echo "  cutoff: $cutoff eV"

pawpp=`grep POTCAR $file | tail -1 | awk '{ print $2 }'`
if [ "$pawpp" = "PAW_GGA" ]; then
	ext=_paw_gga
	echo "  GGA and PAW"
fi
if [ "$pawpp" = "PAW" ]; then
	ext=_paw
	echo "  LDA and PAW"
fi
if [ "$pawpp" = "US" ]; then
	help=`grep GGA $file | grep eV | tail -1 | awk '{ print $1i }'`
	if [ -z $help ]; then
		ext=_gga
	echo "  GGA and PP"
	else
		ext=""
	echo "  LDA and PP"
	fi
fi

cnt=0
tcnt=0

energy=`grep energy\ without $file | tail -1 | awk '{ print $8 }'`

sifile=free_atoms/si_free_${cutoff}${ext}/OUTCAR
cfile=free_atoms/c_free_${cutoff}${ext}/OUTCAR

if [ ! -f $sifile ]; then
	echo
	echo "$sifile not found ..."
	echo
	exit
fi

if [ ! -f $cfile ]; then
	echo
	echo "$cfile not found ..."
	echo
	exit
fi

free_si=`grep energy\ without $sifile | tail -1 | awk '{ print $8 }'`
free_c=`grep energy\ without $cfile | tail -1 | awk '{ print $8 }'`
echo "  Si correction: $free_si eV, C correction: $free_c eV"

#echo "-> $energy | $total | $sicnt | $ccnt | $free_si | $free_c <-"
echo $energy $total | \
	awk '{ print "  total e: " $1 " eV, per atom: " $1/$2 " eV"}'
echo "$energy $sicnt $ccnt $free_si $free_c" | \
	awk '{ print "  cohesive energy (Si and C): " ($1-$2*$4-$3*$5)/($2+$3) " eV, " $1-$2*$4-$3*$5 " eV" }'
echo "$energy $sicnt $free_c" | \
	awk '{ print "  cohesive energy (C only): " ($1-$2*$3)/$2 " eV, " $1-$2*$3 " eV" }'
#echo "$energy $total $free_si_250" | \
#	awk '{ print "  cohesive energy (Si only 250): " ($1-$2*$3)/$2 " eV" }'
#echo "$energy $sicnt $free_c_650" | \
#	awk '{ print "  cohesive energy (C only 650): " ($1-$2*$3)/($2) " eV" }'
#echo "$energy $sicnt $ccnt $free_si_650 $free_c_650" | \
#	awk '{ print "  cohesive energy (Si and C 650): " ($1-$2*$4-$3*$5)/($2+$3) " eV" }'
#echo "$energy $total" | \
#	awk '{ print "  Si:C -> cohesive energy: "$1/$2 " eV" }'

echo