gsfe.sh

# Bash script created by Pranav Kumar
# Email : prnvkmr4@gmail.com
# atomsk package needed to run this script kindly read README.md
# atomsk web page :https://atomsk.univ-lille.fr/
# run in interactive session  "bash -i gsfe.sh"

module load gcc-9.1.0
box_height=20 #set box height in Z to include vacuum
for j in `seq -w 0.00 0.10 0.00`
do
mkdir $j
cd $j
for i in `seq -w 0.00 0.10 0.50`
do
mkdir $i
cd $i
atomsk ../../CONTCAR -shift above 0.48*BOX z $i*BOX $j*BOX 0.0 -fix z below 0.48*BOX z cell set $box_height H3 vasp
ln -s ../../INCAR INCAR
ln -s ../../POTCAR POTCAR
ln -s ../../KPOINTS KPOINTS
#mpirun -np 8 vasp  # change this line based on your vasp executable file 
cd ..
done
cd ..
done