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='')

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

static isclose(n1, n2, rel_tol=1e-07)

Checking if the numbers are close enough

static orth(A)

Helper function to create orthonormal basis

overlap_so_spinpol()

Main function to calculate SOC spillage