utils.md

Other Utilities

Converter for Potential Files from Legacy to Latest Format

> pypolymlp-utils --yaml_converter polymlp.lammps

Generation of Supercell

Note: Requires Phonopy for the use of general matrix.

# Diagonal supercell matrix
> pypolymlp-utils --poscar POSCAR --supercell 2 2 2

# General supercell matrix, A' = A M
# M = [[2, 0, 0], [1, 2, 0], [1, 1, 2]]
> pypolymlp-utils --poscar POSCAR --supercell 2 0 0 1 2 0 1 1 2

Calculation of Electronic Properties at Finite Temperatures from vasprun.xml Files

Note: Requires Phonopy.

> pypolymlp-utils --electron_vasprun */vasprun.xml

The output files will be generated as electron.yaml.