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.
Cite
@article{arxiv.2302.13531,
title = {Interface tool from Wannier90 to RESPACK: wan2respack},
author = {Kensuke Kurita and Takahiro Misawa and Kazuyoshi Yoshimi and Kota Ido and Takashi Koretsune},
journal= {arXiv preprint arXiv:2302.13531},
year = {2023}
}