README.md

VASP Tools

A collection of scripts/CLI tools for VASP (The Vienna Ab initio simulation package) files

vasp_ab.sh

This script reads the final Kohn-Sham eigenvalues, and Kohn-Sham orbitals' occupation of each spin channel from the OUTCAR file of a spin-polarized VASP calculation and writes them into a single text file side by side for all the k-points.

Note: The script overwrites any former existing output file!

Examples

$ ./vasp_ab.sh

Reads the data from the “OUTCAR.gz” or “OUTCAR” file and writes the results to the “OUTCAR.AB”

$ ./vasp_ab.sh vasp_outcar abfile

Reads the data from the “vasp_outcar” and writes the results to the “abfile”

Dependencies

• General: head, tail, cut, paste
• For uncompressed files: grep, less
• For compressed files: zgrep, gunzip