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

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:

• Quantum ESPRESSO
• RESPACK

Steps to Reproduce Calculations

1. 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.

2. Run RESPACK Calculations:

   • Use the respack.in file to set up RESPACK.
   • Perform the downfolding calculations and obtain the Wannier functions.

3. 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