keeeto / phonopy2climax

Converts the output in the Phonopy mesh.conf file to input for a-climax, for calculating inelastic neutron scattering spectra

phonopy2climax

Purpose

This script takes a phonopy file, mesh.yaml and extracts information on the eigenvectors, writing them out in a format that is compatible with the a-climax code, for calculating inelastic neutron scattering spectra.

Requirements

The code relies on a number of external python modules

• yaml
• ase
• numpy

Use

To use the script, you must first have a mesh.yaml file with the eigenvectors printed out - this is achieved by setting the EIGENVECTORS=.TRUE. tag in your mesh.conf file. You must also have the original coordinates used for building your phonon calculation in VASP POSCAR format.

The script is then run as python phonopy2climax.py