#!/bin/bash

function analyze {

	cwd=`pwd`

	ref_pl=0.689
	ref_vr=0.676

	par=$1
	name=$2

	layers=$3
	unit=$4

	kpoints=$5
	ecut=$6

	e_ts=`tail -n1 ${cwd}/${par}/${name}/OSZICAR_ts | awk '{print $5}'`
	e_pl=`tail -n1 ${cwd}/${par}/${name}/OSZICAR_pl | awk '{print $5}'`
	e_vr=`tail -n1 ${cwd}/${par}/${name}/OSZICAR_vr | awk '{print $5}'`

	Epl=`python -c "e = ${e_ts}-${e_pl}; print '%.3f' % e "`
	Evr=`python -c "e = ${e_ts}-${e_vr}; print '%.3f' % e "`

	Dvr=`python -c "e = ${Evr}-${ref_vr}; print '%.3f' % e "`
	Dpl=`python -c "e = ${Epl}-${ref_pl}; print '%.3f' % e "`

	echo -e "${par}\t\t${layers}   ${unit}   ${kpoints}\t ${ecut} |  ${Epl}\t${Dpl}\t| ${Evr}\t${Dvr}" 

}

#       par	name	layers	unit	kponts	ecut
echo -e  "                          \t     |   parallel \t|   vertical "
echo -e  "parameter      lay unit kp\tEcut |    E     DE\t|    E     DE"

analyze	layers 	l4 	4	3	4	350
analyze	layers 	l5 	5	3	4	350
analyze	layers 	l6 	6	3	4	350
analyze	layers 	l7 	7	3	4	350

analyze	unit	u2	4	2	4	350
analyze	unit	u3	4	3	4	350
analyze	unit	u4	4	4	4	350

analyze	kpoints	k3	4	3	3	350
analyze	kpoints	k4	4	3	4	350
analyze	kpoints	k7	4	3	7	350
analyze	kpoints	k11	4	3	11	350

analyze	ecut	e300	4	3	4	300
analyze	ecut	e350	4	3	4	350
analyze	ecut	e400	4	3	4	400
analyze	ecut	e450	4	3	4	450
analyze	ecut	e600	4	3	4	600