#!/bin/bash
. /cluster/apps/courses/mmm/m_functions.bash
EBULK=-3.9269				# Bulk energy per atom (in eV)

LX=17.310
LY=16.320
AREA=`m_multiply $LX $LY`
echo $LX $LY $AREA					# print values of $LX, $LY and $AREA

ESLAB=$1						# total energy of the slub
NAT=$2							# total number of atoms

echo `echo  \( $ESLAB \- \( $EBULK \)/27.211  \* $NAT \) / \( $AREA \* 2 \) \* 27.211  | bc -l ` \(eV\/A2\)




# 	(Eslub-Ebulk/27.211*Nat)/(Area*2)*27.211
#	   ^ total slub energy from calculations
#		^ bulk energy per atom (in eV)
#		 	^ from eV to Hartree
#			     ^ number of atoms
#				    ^ Area * 2 (because we have two surfaces)
#					    ^ from Hartree to eV
