https://github.com/jyni16/dft-tools

Various scripts for Vienna Ab initio Simulation Package
https://github.com/jyni16/dft-tools

Last synced: about 2 months ago
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Various scripts for Vienna Ab initio Simulation Package

• Host: GitHub
• URL: https://github.com/jyni16/dft-tools
• Owner: JYNi16
• Created: 2022-08-24T23:45:51.000Z (over 2 years ago)
• Default Branch: master
• Last Pushed: 2023-10-05T03:56:19.000Z (about 1 year ago)
• Last Synced: 2023-10-05T12:11:58.687Z (about 1 year ago)
• Language: Fortran
• Homepage:
• Size: 1.38 MB
• Stars: 5
• Watchers: 1
• Forks: 3
• Open Issues: 0
• Metadata Files:
  • Readme: README.md

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README

        
# DFT-tools

Scripts for Vienna Ab initio Simulation Package.

1. Born Charge ：scripts for born charge calculation coded by fortran.

2. Phonon : Phonopy postprocessing scripts coded by python. 

3. Rotation : Oct rotation scripts coded by fortran. 

4. Supercell : scripts for making supercell coded by python. 

5. Band structure : scripts for band structure calculation coded by fortran. 

6. diff_POSCAR : scripts for making finite difference between two POSCAR files, such as FE and PE.

7. Fitting_scripts : scripts for fitting physical parameters such as Heisenberg parameters.

8. plot_scripts: scripts for plotting band structure/DOS