#!/bin/bash

# bulk chemical potentials
musi=-4.63
muc=-7.374
music=-12.68

# formation enthalpy
dhf=0.68
#dhf=-9.64

# first method to calculate formation energy
file=`ls $1/atomic_conf_* | tail -1`
atom_cnt=`grep '# \[P\]' $file | awk '{ print $3 }'`
e0=`awk 'NR==2' $1/energy | awk '{ print $4 }'`
e1=`tail -n 1 $1/energy | awk '{ print $4 }'`

echo "$e0 $e1 $atom_cnt" | \
	awk '{ print "  "($2-$1)*$3" eV (simple)" }'

# second method to calculate formation energy
si_cnt=`grep ^Si $file | wc -l`
c_cnt=`grep ^C $file | wc -l`
ed=`tail -n 1 $1/energy | awk '{ print $3 }'`

echo "$si_cnt $c_cnt $musi $muc $ed $music $dhf" | \
	awk '{ print "  "$5*($1+$2)-0.5*($1+$2)*$6-0.5*($1-$2)*($3-$4)-0.5*($1-$2)*$7 " eV (Albe, #Si=" $1 " #C=" $2 ") " }'
echo "$si_cnt $c_cnt $ed $e0" | \
	awk '{ print "  " $3*($1+$2)-($1+$2)*$4 " eV (Gao, #Si=" $1 " #C=" $2 ")" }'