jarvis.io.wien2k package

Submodules

jarvis.io.wien2k.inputs module

Module to prepare input files for WIEN2k.

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

Get WIEN2k style kpoints for bandstructure calculation.

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

Prepare basic WIEN2k input files.

jarvis.io.wien2k.outputs module

Module to parse WIEN2k outputs.

jarvis.io.wien2k.outputs.band_eigvals(energy_file='FeSe.energy', plot=False, band_file='band.png')

Get bandstructure eigenvalues.

jarvis.io.wien2k.outputs.read_band_energy(energy_file='FeSe.energy', plot=True, band_plot='band.png')

Read case.energy file.

jarvis.io.wien2k.outputs.read_scf(scf_file='FeSe.scf')

Read case.scf file.

jarvis.io.wien2k.outputs.read_spaghetti_ene(filename='ICSD-76748.spaghetti_ene')

Obtain data for plotting bandstructure.

Module contents

Module for processing WIEN2k input output files.