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

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

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

• python 3.6+

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.

python3 distTPairCalc.py <input_CONTCAR> <atoms_list.txt>

• 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.

• python 3.6+
• numpy

This is a simple script that lists all the distances between atoms from one element bellow a certain counting length.

python3 distList.py <input_CONTCAR> -at <atoms_type> -cl <counting_length> -o <output_file>

• optional -at <atom_type> specifies the atomic type. The default is Li.
• optional -cl <counting_length> specifies the maximum distance. The default is 5.0 Angstroms.
• -o <output_file> is mandatory; in it the format is

A1 A2 L Where A1 and A2 are atoms from the VESTA labeling system and L is the distance in Angstroms

• python 3.6+
• numpy