Interface tool from Wannier90 to RESPACK: wan2respack
نویسندگان
چکیده
We develop the interface tool wan2respack, which connects RESPACK (software that derives low-energy effective Hamiltonians of solids) with Wannier90 constructs Wannier functions). wan2respack converts functions obtained by into those used in RESPACK, is then to derive solids. In this paper, we explain basic usage and show its application standard compounds correlated materials, namely, metal SrVO3 high-Tc superconductor La2CuO4. Furthermore, compare these using RESPACK. confirm both types give same Hamiltonians. This benchmark comparison demonstrates correctly format format. Program title: CPC Library link program files: https://doi.org/10.17632/6zfj2dkv5b.1 Licensing provisions: GNU General Public License version 3 Programming language: Fortran python3 External routines/libraries: Quantum ESPRESSO (version 6.6), 3.0.0), 20200113), tomli. Nature problem: Using one can solids from maximally localized functions. However, due differences representation functions, cannot be directly Solution method: converted
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ژورنال
عنوان ژورنال: Computer Physics Communications
سال: 2023
ISSN: ['1879-2944', '0010-4655']
DOI: https://doi.org/10.1016/j.cpc.2023.108854