Dataset for Pressure-Induced Topological Changes in the Fermi Surface of the Two-Dimensional Molecular Conductor

k-yoshimi / betap-ET2ICl2

電子状態計算（固体物理）強相関電子系・有効模型CC BY 4.0 (dataset)

更新: 2024-11-10

概要

The data repository provides a comprehensive dataset related to the theoretical study of an organic conductor β'-ET2 ICl2 at high pressures up to10 GPa analyzed by x-ray diffraction measurements. This repository provides the data, including input and output data for ab initio calculations by Quantum ESPRESSO, and downfolding by RESPACK.

URL: https://isspns-gitlab.issp.u-tokyo.ac.jp/k-yoshimi/betap-ET2ICl2
著者: Kazuyoshi Yoshimi, Takuya Kobayashi
ライセンス: CC BY 4.0 (dataset)
カテゴリ: 電子状態計算（固体物理）, 強相関電子系・有効模型
関連ソフトウェア: Quantum ESPRESSO, RESPACK (リンク先: PASUMS ソフトウェアカタログ)
連絡先: k-yoshimi__at__issp.u-tokyo.ac.jp (__at__ を @ に置き換えてください。)

リンク

💻 リポジトリを開く 📦 ZIP でダウンロード

README

Dataset for Pressure-Induced Topological Changes in the Fermi Surface of the Two-Dimensional Molecular Conductor

Project Overview

This dataset supports a theoretical study on the organic conductor β'-ET_2 ICl_2 under high pressures up to 10 GPa. The study involves x-ray diffraction measurements, ab initio calculations using Quantum ESPRESSO, and downfolding calculations using RESPACK.

About

The data repository provides a comprehensive dataset related to the theoretical study of an organic conductor β'-ET_2 ICl_2 at high pressures up to 10 GPa analyzed by x-ray diffraction measurements. This repository provides the data, including cif data, input and output data for ab initio calculations by Quantum ESPRESSO, and downfolding calculations by RESPACK.

License

CC BY 4.0

Folder Structures

LICENSE
README.md
data
- 0GPa
- 1.10GPa
- 1.89GPa
- 3.36GPa
- 4.83GPa
- 6.33GPa
- 7.37GPa
- 7.71GPa
- 8.30GPa
- 8.57GPa
- 9.64GPa
- 10.12GPa
- 10.96GPa
- SM (Supplemental Materials)
Each **GPa directory contains the following files:
- Quantum ESPRESSO:
  - scf_relax.in: Input file for relaxation calculation
  - scf_relax.out: Output file for relaxation calculation
  - scf.in: Input file for SCF calculation
  - scf.out: Output file for SCF calculation
  - band.in: Input file for band calculation
  - band.out: Output file for band calculation
  - bands.in: Input file for bands calculation
  - bands.out: Output file for bands calculation
  - icl2.band.gnu: Output file for band calculation
  - nscf.in: Input file for NSCF calculation
  - nscf.out: Output file for NSCF calculation
- RESPACK:
  - respack.in: Input file for RESPACK
  - calc_wan.out: Output file for Wannier calculation
  - dat.iband: Output file of bands obtained by Wannier calculation
  - dir-intW: Directory containing bare and screened long-range Coulomb interactions
  - dir-model: Directory containing effective models
The SM directory contains supplemental calculation data and results.
cifs
- $$p%%GPa.cif ( $$p%%GPa = $$.%%GPa)

Usage Instructions

To use this data, you will need the following software:

Steps to Reproduce Calculations

Set Up Quantum ESPRESSO:
- Use the provided .in files for SCF, relaxation, band, and NSCF calculations.
- Run the calculations using Quantum ESPRESSO with the appropriate input files.
Run RESPACK Calculations:
- Use the respack.in file to set up RESPACK.
- Perform the downfolding calculations and obtain the Wannier functions.
Analyze Results:
- Use the output files to analyze the electronic structure and band calculations.
- Refer to the .gnu files for plotting the band structures.

Citations and References

When using this dataset, please cite the following paper (T.B.A.):

Contact

For questions or comments, please contact:

k-yoshimi__at__issp.u-tokyo.ac.jp
tkobayashi__at__mail.saitama-u.ac.jp

Please replace at with @.

Version History

v1.0.0 (2024-11-10): Initial release

出典: https://isspns-gitlab.issp.u-tokyo.ac.jp/k-yoshimi/betap-ET2ICl2 の README

更新状況

更新最終更新: 2024-11-10 (2 年前)