Irvsp: To obtain irreducible representations of electronic states in the VASP

• Published in: Computer physics communications Vol. 261; p. 107760
• Main Authors: Gao, Jiacheng, Wu, Quansheng, Persson, Clas, Wang, Zhijun
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01.04.2021
• Subjects: First-principles calculations; Irreducible representations; Nonsymmorphic space groups; Plane-wave basis; Tight-binding hamiltonian; Topological materials; First-principles calculations; Irreducible representations; Tight-binding hamiltonian; Nonsymmorphic space groups; Topological materials; Plane-wave basis

We present an open-source program irvsp, to compute irreducible representations of electronic states for all 230 space groups with an interface to the Vienna ab-initio Simulation Package. This code is fed with plane-wave-based wavefunctions (e.g. WAVECAR) and space group operators (listed in OUTCAR)...