jarvis.io.wien2k.inputs

Module to prepare input files for WIEN2k.

Module Contents

Functions

get_wien_kpoints(atoms=None, write_file=False, line_density=1, filename='MyKpoints')

Get WIEN2k style kpoints for bandstructure calculation.

prepare_wien_input(atoms=None, filename='case.cif')

Prepare basic WIEN2k input files.

jarvis.io.wien2k.inputs.get_wien_kpoints(atoms=None, write_file=False, line_density=1, filename='MyKpoints')[source]

Get WIEN2k style kpoints for bandstructure calculation.

jarvis.io.wien2k.inputs.prepare_wien_input(atoms=None, filename='case.cif')[source]

Prepare basic WIEN2k input files.