Fig. 1: Workflow of the high-throughput calculations for the WSMs identification.
From: Comprehensive scan for nonmagnetic Weyl semimetals with nonlinear optical response

a The experimental noncentrosymmetric crystal structures are loaded from the Inorganic Crystal Structure Database (ICSD) after removing alloys and repeated structures. All the compounds containing strongly correlated f-electrons are also removed from the list. With the final input list, we perform a nonmagnetic calculation to obtain the band gap and the charge carrier density. Here we label the compounds with magnetic elements V, Mn, Fe, Co, and Ni or magnetic moments above 0.05 μB per unit cell as magnetic. Furthermore, for the remaining 232 semimetal phases, the Bloch wave functions are automatically projected into high-symmetry atomic-orbital-like Wannier functions and generate the corresponding tight-binding (TB) model Hamiltonians. Using these TB model Hamiltonians, we search the Weyl points around the Fermi energy. b Sub-branch of automatic Wannier function generation. c Sub-branch of automatic Weyl points search with the Berry phase approach method.