VESTA-tools

A collection of simple tools that proved to be needed for handling large periodic calculations with the VASP software package.

distTotCalc.py

This is a simple script that gets the number of metal atoms (hardcoded for now) form an xyz file.

Usage

Create an in directory in the folder of the script and then run it with plain python3.

Requirements

• python 3.6+

distPairCalc.py

This is a simple script that gets the distance between two atoms in a periodic structure. It uses the format of CONTCAR file, used by VASP.

Usage

python3 distTPairCalc.py

• optional -o output file specifies the output file; default: atoms_list_output.txt
• atoms_list.txt need to have the following format:

A1 A2 Where A1 and A2 are atoms from the VESTA labeling system.

Requirements

• python 3.6+
• numpy