Local symmetry groups for arbitrary wavevectors

Abstract

Abstract We present an algorithm for the determination of the local symmetry group for arbitrary k-points in 3D Brillouin zones. First, we test our implementation against tabulated results available for standard high-symmetry points (given by universal fractional coordinates). Then, to showcase the general applicability of our methodology, we produce the irreducible representations for the ‘non-universal high-symmetry’ points, first reported by Setyawan and Curtarolo (2010 Comput. Mater. Sci. 49 299). The present method can be regarded as a first step for the determination of elementary band decompositions and symmetry-enforced constraints in crystalline topological materials.