From 1fa799c076d0bf20da5601f8e23d74a92acc2979 Mon Sep 17 00:00:00 2001 From: Rajendra Adhikari Date: Wed, 24 Jan 2018 11:03:42 +0545 Subject: [PATCH] Create README.md --- README.md | 14 ++++++++++++++ 1 file changed, 14 insertions(+) create mode 100644 README.md diff --git a/README.md b/README.md new file mode 100644 index 0000000..67c9da0 --- /dev/null +++ b/README.md @@ -0,0 +1,14 @@ +# 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).