Interface tool from Wannier90 to RESPACK: wan2respack

Abstract

We develop the interface tool wan2respack, which connects RESPACK (software that derives the low-energy effective Hamiltonians of solids) with Wannier90 (software that constructs Wannier functions). wan2respack converts the Wannier functions obtained by Wannier90 into those used in RESPACK, which is then used to derive the low-energy effective Hamiltonians of solids. In this paper, we explain the basic usage of wan2respack and show its application to standard compounds of correlated materials, namely, the correlated metal SrVO3 and the high-Tc superconductor La2CuO4. Furthermore, we compare the low-energy effective Hamiltonians of these compounds using Wannier functions obtained by Wannier90 and those obtained by RESPACK. We confirm that both types of Wannier functions give the same Hamiltonians. This benchmark comparison demonstrates that wan2respack correctly converts Wannier functions in the Wannier90 format into those in the RESPACK format. Program summaryProgram title:wan2respackCPC Library link to program files:https://doi.org/10.17632/6zfj2dkv5b.1Licensing provisions: GNU General Public License version 3Programming language:Fortran and python3External routines/libraries:Quantum ESPRESSO (version 6.6), Wannier90 (version 3.0.0), RESPACK (version 20200113), tomli.Nature of problem: Using RESPACK, one can derive low-energy effective Hamiltonians of solids from maximally localized Wannier functions. However, due to the differences in the representation of Wannier functions, the Wannier functions obtained by Wannier90 cannot be directly used in RESPACK.Solution method:wan2respack converts the Wannier functions in the Wannier90 format into those in the RESPACK format. Using the converted Wannier functions, one can derive the low-energy effective Hamiltonians using RESPACK.