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Wien2wannier: From linearized augmented plane waves to maximally localized Wannier functions |
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| Authors: | Jan Kuneš Ryotaro Arita Philipp Wissgott Hiroaki Ikeda |
| Affiliation: | a Theoretical Physics III, Center for Electronic Correlations and Magnetism, Institute of Physics, University of Augsburg, Augsburg 86135, Germany b Institute of Physics, Academy of Sciences of the Czech Republic, Cukrovarnická 10, CZ-162 53 Prague 6, Czech Republic c CREST, JST, Hongo, Tokyo 113-8656, Japan d Department of Applied Physics, University of Tokyo, Hongo, Tokyo 113-8656, Japan e Institute for Solid State Physics, Vienna University of Technology, Vienna, Austria f Department of Physics, Kyoto University, Kyoto 606-8502, Japan |
| Abstract: | We present an implementation of an 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 SrVO3, Sr2IrO4 (including spin-orbit coupling), LaFeAsO, and FeSb2. |
| Keywords: | Electronic structure Density functional theory Wannier functions Augmented plane waves Wien2K Wannier90 |
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