69 research outputs found

    Interface tool from Wannier90 to RESPACK: wan2respack

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    We develop the interface tool wan2respack\verb|wan2respack|, which connects RESPACK\verb|RESPACK| (software that derives the low-energy effective Hamiltonians of solids) with Wannier90\verb|Wannier90| (software that constructs Wannier functions). wan2respack\verb|wan2respack| converts the Wannier functions obtained by Wannier90\verb|Wannier90| into those used in RESPACK\verb|RESPACK|, which is then used to derive the low-energy effective Hamiltonians of solids. In this paper, we explain the basic usage of wan2respack\verb|wan2respack| and show its application to standard compounds of correlated materials, namely, the correlated metal SrVO3_3 and the high-TcT_{c} superconductor La2_2CuO4_4. Furthermore, we compare the low-energy effective Hamiltonians of these compounds using Wannier functions obtained by Wannier90\verb|Wannier90| and those obtained by RESPACK\verb|RESPACK|. We confirm that both types of Wannier functions give the same Hamiltonians. This benchmark comparison demonstrates that wan2respack\verb|wan2respack| correctly converts Wannier functions in the Wannier90\verb|Wannier90| format into those in the RESPACK\verb|RESPACK| format.Comment: 10 pages, 6 figure
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