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usnistgov / jarvis

JARVIS-Tools: an open-source software package for data-driven atomistic materials design. Publications: https://scholar.google.com/citations?user=3w6ej94AAAAJ https://www.youtube.com/watch?v=2-XHeC8gbeY
https://pages.nist.gov/jarvis/
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Adding Wien2k k-points #117

Closed subhasishmandal closed 4 years ago

subhasishmandal commented 4 years ago

There is some problem with our existing code to generate wien2k k-path given a cif file, namely it gives some weird lines in the band plot. No problem in running and getting the energy eignevalues. This is due to sudden jump in the k-path that happens for certain lattice vectors. Simple cubics are fine.

knc6 commented 4 years ago

Hi @subhasishmandal

I have added the Wien2K kpoint generator in jarvis.io.wien2k.inputs module now. You can use as follows:

from jarvis.core.atoms import Atoms from jarvis.io.wien2k.inputs import get_wien_kpoints atoms=Atoms.from_cif('path_to_your.cif') data = get_wien_kpoints(atoms=s, write_file=True, filename='case.kpoints')

The bandstructure plotter for wien2K is available now in jarvis.io.wien2k.outputs. https://github.com/usnistgov/jarvis/blob/master/jarvis/io/wien2k/outputs.py