Software implementation for calculating Chern and Z 2 topological invariants of crystalline solids with WIEN2k all-electron density functional package

We present two modules that expand functionalities of the all-electron full-potential density functional theory package WIEN2k for computation of the Chern and Z 2 topological invariants. Characterization of topological properties relies on two methods: computing an evolution of hybrid Wannier charge centers for Z 2 topological insulators (construction of maximally localized Wannier functions is not needed) and computing the Berry phase for a …