Wien2wannier: From linearized augmented plane waves to maximally localized Wannier functions

Jan Kunes; Ryotaro Arita; Philipp Wissgott; Alessandro Toschi; Hiroaki Ikeda; Karsten Held

doi:10.1016/j.cpc.2010.08.005

paper

Wien2wannier: From linearized augmented plane waves to maximally localized Wannier functions

arXiv:1004.3934 · doi:10.1016/j.cpc.2010.08.005

Abstract

We present an implementaion of interface between the full-potential linearized augmented plane wave package Wien2k and the wannier90 code for the construction of maximally localized Wannier functions. The FORTRAN code and a documentation is made available and results are discussed for SrVO $_{3}$ , Sr $_{2}$ IrO $_{4}$ (including spin-orbit coupling), LaFeAsO, and FeSb $_{2}$ .

15 pages, 9 figures

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