Description:
This is a bash script which enable us to calculate forces of
displaced crystal structures made by Phonopy using VASP code.
It should be used on a Linux cluster system.
Usage:
Firstly, you have to create FILES directory, and put INCAR,
POTCAR, KPOINTS files there. You also need to run phonopy
to create displaced crystal structures as a pre-process.
It should be like,
"phonopy -d --dim="x y z" POSCAR"
where x, y, and z are integer numbers of expansion of the lattice.
Then just execute this script file like,
"./phoopy_vasp.sh >& log &"
and the force calculations will start.
machines file for mpirun will be created by this script.