pymatgen.analysis.topological package

Submodules

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-trivial. 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.

Parameters:

• wf_noso – WAVECAR without spin-orbit coupling

• wf_so – WAVECAR with spin-orbit coupling

static isclose(n1, n2, rel_tol=1e-07)[source]

Checking if the numbers are close enough.

static orth(A)[source]

Helper function to create orthonormal basis.

overlap_so_spinpol()[source]

Main function to calculate SOC spillage.