This is bash script to create input file for 2D-GSFE for vasp.
This need atomsk package for super easy acesss
To install atomsk in your system,
Do following step:
git clone https://github.com/pierrehirel/atomsk/
cd atomsk/src
make atomsk
This will generate atomsk executable
Code gsfe.sh
box_height=20 #set box height in Z to include vacuum
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
run using bash -i gsfe.sh
Here atomsk is taking CONTCAR as input and shifting atoms who is 0.48 times total length of box along z by $i time along x and $j time along y and finally it is adding 6 Anstrom vaccum along Z. User can shift based on angstrom value as well
This will create bunch of folder each contain series of folder where required POSCAR is generated
Code by : PRANAV KUMAR
email: [email protected]
Thanks to Dr. Pierre Hirel
atomsk webpage: https://atomsk.univ-lille.fr/index.php