WannSymm: A symmetry analysis code for Wannier orbitals

Abstract

We derived explicit expressions of symmetry operators on Wannier basis, and implemented these operators in WannSymm software. Based on this implementation, WannSymm can i) symmetrize the real-space Hamiltonian output from Wannier90 code, ii) generate symmetry operators of the little group at a specific k-point, and iii) perform symmetry analysis for Wannier band structure. In general, symmetrized Hamiltonians yield improved results compared with the original ones when they are employed for nodal structure searching, surface Green's function calculations, and other model calculations.

22 pages, 7 figures, WannSymm code can be downloaded from https://github.com/ccao/WannSymm ; typos corrected, references added