https://github.com/miguelangelooscardoso/crystal-structure-optimisation

Shell scripts for automating VASP and SPR-KKR calculations, generating input files and extracting exchange-correlation energies.
https://github.com/miguelangelooscardoso/crystal-structure-optimisation

ab-initio physics-simulation vasp-calculations

Last synced: 3 months ago
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Shell scripts for automating VASP and SPR-KKR calculations, generating input files and extracting exchange-correlation energies.

• Host: GitHub
• URL: https://github.com/miguelangelooscardoso/crystal-structure-optimisation
• Owner: miguelangelooscardoso
• License: gpl-3.0
• Created: 2022-01-27T19:41:15.000Z (over 4 years ago)
• Default Branch: main
• Last Pushed: 2022-11-01T17:27:15.000Z (over 3 years ago)
• Last Synced: 2025-12-06T09:37:50.915Z (8 months ago)
• Topics: ab-initio, physics-simulation, vasp-calculations
• Language: Shell
• Homepage:
• Size: 36.1 KB
• Stars: 0
• Watchers: 1
• Forks: 0
• Open Issues: 0
• Metadata Files:
  • Readme: README.md
  • License: LICENSE

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README

          
# crystal-structure-optimisation

Shell scripting is used to create input (potentials, SCF and JXC) files with both, the Vienna Ab initio Simulation Package and the Munich SPRKKR-program package for structures such as cubic L FeMnSi to DO FeMnGe. A script was created yet to gather all the exchange-correlation energies from a SPR-KKR output.