A General Algorithm for Calculating Irreducible Brillouin Zones

Calculations of properties materials require performing numerical integrals over the Brillouin zone (BZ). Integration points in density functional theory codes are uniformly spread BZ (despite integration error being concentrated small regions BZ) and preserve symmetry to improve computational efficiency. an irreducible (IBZ), a rotationally distinct region BZ, do not have crystal for greater This freedom allows use adaptive meshes with higher concentrations at locations large error, resulting improved algorithmic We created algorithm constructing IBZ any structure 2D 3D. The uses convex hull half-space representations make many aspects construction reduction trivial. is simple, general, available as open-source software.