amarnathh / vaspa

Bash Scripts for automating SCF calculations, optimizing ENCUT, K-Points and lattice parameters required for carrying out VASP Calculations.

VASPA (VASP Automator)

Scripts for automating SCF calculations, optimizing ENCUT, K-Points and lattice parameters required for carrying out VASP Calculations.

Usage

The jobfile should be without nohup and &, and if you come across any error such as not able to run the script due to any error please run (the error is caused due to non UNIX line endings in code)

sed -i -e 's/\r$//' <script-name>.sh

You can also use chmod u+x command for resolving file permission issues

Running ENCUT and KPOINT optimisation

The script automator.sh can be used to run ENCUT and KPOINT optimisation, INCAR and KPOINT files will be generated automatically with default values.(Before running the script make sure you have POTCAR and POSCAR files). The output will be stored in ENCUT_data and KPOINT_data, and it will contain energy values for corresponding ENCUT and KPOINT values.

By default INCAR file will be

System = <Experiment Name>
ISTART = 0
ENCUT = <na>
EDIFF = 1e-05
NSW = 0
ICHARG = 2
IBRION = -1

and the KPOINTS file will be

k-points
0
Monkhorst-pack
na na na
0 0 0

If you want to add more INCAR tags like ISPIN...etc, Then you have to make a file named extra_INCAR_tags , and enter those tags there. Generate.sh would add those tags which are there in that file.

Running Lattice parameter optimisation

After doing ENCUT and KPOINT optimisation (This script requires INCAR and KPOINT files), The script optimize_latparam.sh can be used to run lattice parameter optimisations, the script basically runs all the files in POSCAR_files directory (Please make sure you make the directory under the same name and put POSCAR files there).

Format for POSCAR files to be stored in POSCAR_files directory : _POSCAR_<Desired_name>

<Desired_name> can be anything without spaces. The output file POSCAR_data will contain the file names and corresponding energy values.