pymatgen.analysis.topological.spillage module
Code to calculate spin-orbit spillage. Modified from JARVIS-Tools https://www.nature.com/articles/s41598-019-45028-y https://www.nature.com/articles/s41524-020-0319-4
- class SOCSpillage(wf_noso='', wf_so='')[source]
Bases:
object
Spin-orbit spillage criteria to predict whether a material is topologically non-trival. The spillage criteria physically signifies number of band-inverted electrons. A non-zero, high value (generally >0.5) suggests non-trivial behavior
Requires path to WAVECAR files with and without LSORBIT = .TRUE. :param wf_noso: WAVECAR without spin-orbit coupling :param wf_so: WAVECAR with spin-orbit coupling