Wien2wannier: From linearized augmented plane waves to maximally localized Wannier functions
Jan Kunes, Ryotaro Arita, Philipp Wissgott, Alessandro Toschi, Hiroaki, Ikeda, Karsten Held
TL;DR
This paper introduces Wien2wannier, a software interface that enables the construction of maximally localized Wannier functions from full-potential linearized augmented plane wave calculations, demonstrated on several complex materials.
Contribution
It provides the first implementation connecting Wien2k with wannier90 for Wannier function construction, including spin-orbit coupling effects.
Findings
Successfully applied to SrVO3, Sr2IrO4, LaFeAsO, and FeSb2
Enables accurate electronic structure modeling with Wannier functions
Includes implementation details and software availability
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, SrIrO (including spin-orbit coupling), LaFeAsO, and FeSb.
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