Script to extract energy from each directory for VASP calculation

extract_energy_VASP.sh

#!/bin/bash
#
#   USAGE: script to extract energy from each folder. This script output energy-vs-volume
#          and energy-vs-strain output files. The units are converted from eV to Ha
#          and A3 to Bohr3.
#
echo -e "************************************************************************* \e[92m"
echo "*************************************************************************"
echo -e "*************************************************************************\e[0m"

rm energy-vs-strain energy-vs-volume
s=0
   echo -e "\e[0m" | awk '{printf "%15s %15s %15s\n", "Directory", "ENERGY (eV)", "VOLUME (A**3)"}'
for d in */; 
do

   #echo -e "\e[96m Directory name: " "$d \e[0m"
   #list=`sed '6q;d' $d/POSCAR`
   #echo " Number of Atoms for each element:" $list
   #for n in $list; do ((s = s + n)); done  	
   #echo "  # of atoms in a supercell: " $s
   
   E=`grep "free  energy   TOTEN  =" $d/OUTCAR | tail -1 | awk '{printf "%f", $5 }'`
   #E=`grep "energy(sigma->0) =" $d/OUTCAR | tail -1 | awk '{printf "%f", $8 }'`
   V=`grep "  volume of cell :" $d/OUTCAR | tail -1 | awk '{printf "%f", $5 }'`
   
   echo -e "$d $E $V" | awk '{printf "%15s %15.6f %15.6f", $1, $2, $3}'

########################### IN UNITS OF BOHR ####### 
   echo "$E" | awk '{printf "%6.6f \n ", $1* 0.0367493 } ' >> .tmp1
   echo "$V" | awk '{printf "%6.6f \n ", $1* 6.74833 } ' >> .tmp_v
##################################################

########################### IN UNITS OF VASP #######

   #echo "$E" | awk '{printf "%6.6f \n ", $1 } ' >> .tmp1
   #echo "$V" | awk '{printf "%6.6f \n ", $1 } ' >> .tmp_v
##################################################   
   
   cat $d/strain-* >> .tmp2
   paste  .tmp2 .tmp1 > energy-vs-strain
   paste  .tmp_v .tmp1 > energy-vs-volume
   
   echo -e " \e[0m"

   unset s
done;
#echo " PRINTING file in terms of VASP"
echo " COnvert VASP eV --> Ha; A --> Bohr to the output file" 
rm .tmp1 .tmp2 .tmp_v


CHECKFIT-energy-vs-strain.py #(obtain from exciting website)
#PLOT-energy.py
#PLOT-bmeos.py