Interface tool from Wannier90 to RESPACK – wan2respack

kido902 / wan2respack_paper

更新: 2023-08-23

概要

wan2respack is the interface tool, which converts Wannier functions in the Wannier90 format into those used in RESPACK (the open-source software package for the derivation of the ab initio low-energy effective Hamiltonians.). This repository includes inputs and outputs used in the reference related with wan2respack.

URL: https://isspns-gitlab.issp.u-tokyo.ac.jp/kido902/wan2respack_paper
DOI: 10.1016/j.cpc.2023.108854
被引用数: 11 件（OpenAlex、2026-10-05 時点）
著者: Kensuke Kurita, Takahiro Misawa, Kazuyoshi Yoshimi, Kota Ido, Takashi Koretsune
ライセンス: CC BY 4.0
キーワード: Wannier90Wannier functionslow-energy effective Hamiltonianmaximally localized Wannier functionsSrVO3La2CuO4high-temperature superconductors（論文のキーワード、OpenAlex より）
カテゴリ: 電子状態計算（固体物理）, 強相関電子系・有効模型
関連文献: K. Kurita, T. Misawa, K. Yoshimi, K. Ido, T. Koretsune, "Interface tool from Wannier90 to RESPACK: wan2respack", Computer Physics Communications 292, 108854 (2023)
関連ソフトウェア: wan2respack
連絡先: ido__at__issp.u-tokyo.ac.jp (__at__ を @ に置き換えてください。)

論文と引用

このデータを利用した場合は、次の論文を引用してください。

Kensuke Kurita et al., "Interface tool from Wannier90 to RESPACK: wan2respack", Computer Physics Communications 292, 108854 (2023). https://doi.org/10.1016/j.cpc.2023.108854

論文を読む（オープンアクセス） ↗

BibTeX を表示

@article{Kurita_2023, title={Interface tool from Wannier90 to RESPACK: wan2respack}, volume={292}, ISSN={0010-4655}, url={http://dx.doi.org/10.1016/j.cpc.2023.108854}, DOI={10.1016/j.cpc.2023.108854}, journal={Computer Physics Communications}, publisher={Elsevier BV}, author={Kurita, Kensuke and Misawa, Takahiro and Yoshimi, Kazuyoshi and Ido, Kota and Koretsune, Takashi}, year={2023}, month=Nov, pages={108854} }

書誌情報とオープンアクセスのリンクは OpenAlex、BibTeX は doi.org（出版社が登録した情報）から取得しています。

リンク

💻 リポジトリを開く 📦 ZIP でダウンロード

README

Interface tool from Wannier90 to RESPACK – wan2respack

About

$\tt{wan2respack}$ is the interface tool, which converts Wannier functions in the $\tt{Wannier90}$ format into those used in $\tt{RESPACK}$ (the open-source software package for the derivation of the $ab$ $initio$ low-energy effective Hamiltonians.). This software is distributed under GNU GPL v3.0 and you can download it from the following GitHub page.

https://github.com/respack-dev/wan2respack

This repository includes inputs and outputs of the following paper related with $\tt{wan2respack}$.

K. Kurita, T. Misawa, K. Yoshimi, K. Ido, T. Koretsune, "Interface tool from Wannier90 to RESPACK: wan2respack", Comput. Phys. Commun. 292, 108854.

License

The outputs included in this repository are distributed under CC BY 4.0. We hope that you cite the paper mentioned above when you use the data.

Folder structure

  |--LICENSE         
  |--README.md       
  |
  |--data
      |
      |--La2CuO4.bct.666
      | |
      | |--qe_band          
      | |--reference_respack           
      | |--wan2respack  
      |
      |
      |--SrVO3.sc.666
        |
        |--qe_band          
        |--reference_respack           
        |--wan2respack

Note

Some inputs in this repository have been distributed on the GitHub page mentioned above.
We delete some scripts and results such as data.wfn and UNK files. Please contact us if you want to use them.

Contacts

Kota Ido (ido__at__issp.u-tokyo.ac.jp)
Kazuyoshi Yoshimi (k-yoshimi__at__issp.u-tokyo.ac.jp)
Takahiro Misawa (tmisawa__at__baqis.ac.cn)
Takashi Koretsune (koretsune__at__cmpt.phys.tohoku.ac.jp)

Please replace __at__ with @.

出典: https://isspns-gitlab.issp.u-tokyo.ac.jp/kido902/wan2respack_paper の README

更新状況

更新最終更新: 2023-08-23 (3 年前)