/sqs2QE_VASP

Converts bestsqs.out generated by mcsqs of ATAT package to Quantum-Espresso and VASP format.

Primary LanguageShellGNU General Public License v3.0GPL-3.0

# sqs2QE_VASP
Converts bestsqs.out generated by mcsqs of ATAT package to Quantum-Espresso and VASP format.

This bash script converts bestsqs.out generated by mcsqs of ATAT package file to POSCAR, vasp format and pwscf.in Quantum-Espresso format.
This script requires BLAS and LAPACK libraries.
Written by Rajendra Adhikari, Kathmandu Univeristy, Dhulikhel Kavre Nepal
email: rajendra.adhikari@ku.edu.np
Date: 01/21/2016
I always welcome your feedback and suggestions about this script
#
##### This script may NOT work out of the box #####
Please change the relevent variables first before use.
It is the responsibility of researcher to check the code before using it for production purpose(s).