#!/bin/bash -l
#SBATCH --job-name=VASP_UO2
#SBATCH --account=rrg-szpunarb-ad
#SBATCH --nodes=1
#SBATCH --tasks-per-node=48
#SBATCH --mem=0
#SBATCH --time=1:00:00

# Load the modules:
module load StdEnv/2020 intel/2020.1.217 openmpi/4.0.3 vasp/6.1.2

# The real work loop  starts here 

rm WAVECAR SUMMARY.fcc

for i in  5.36 5.37 5.38                      ; do
cat >POSCAR <<!
U1 O2
1.0
   $i      0.0   0.0
   0.0     $i    0.0
   0.0     0.0   $i
   U    O
   4    8
   Direct
     0.000000000         0.000000000         0.000000000
     0.500000000         0.500000000         0.000000000
     0.500000000         0.000000000         0.500000000
     0.000000000         0.500000000         0.500000000
     0.250000000         0.250000000         0.250000000
     0.250000000         0.250000000         0.750000000
     0.250000000         0.750000000         0.250000000
     0.750000000         0.250000000         0.250000000
     0.750000000         0.750000000         0.250000000
     0.750000000         0.250000000         0.750000000
     0.250000000         0.750000000         0.750000000
     0.750000000         0.750000000         0.750000000
   1
cartesian
 0 0 0
!
echo "a= $i"

srun vasp_std

E=`awk '/F=/ {print $0}' OSZICAR` ; echo $i $E  >>SUMMARY.fcc
done
cat SUMMARY.fcc