VASP Scripts Collection

📌 Description

This is a personal collection of Python scripts used in research with VASP (Vienna Ab initio Simulation Package). The scripts cover a range of workflows such as:

• Structure generation
• Band structure and DOS analysis
• Thermodynamic calculations
• Magnetic moment analysis
• BoltzTraP transport property evaluations
• Wannier90 post-processing
• Automation via SLURM/qsub templates

The scripts are organized by topic to make reuse and modification easier during future projects.

📁 Directory Structure

• structure_generation/ – Tools for generating crystal structures and supercells
• band_dos_analysis/ – DOS, band structure, and orbital analysis
• energy_stability/ – Formation energy and convex hull evaluations
• boltztrap_analysis/ – Transport property plotting and k-path creation
• magnetism/ – Tools for magnetic structures and analysis
• thermodynamics/ – Debye model, entropy calculations, and El_entropy workflow
• wannier90/ – Scripts related to Wannier90
• job_submission/ – Qsub templates and parallel execution tools
• plotting/ – General plotting utilities for VASP outputs

📄 License

For personal academic use. Modify as needed. No warranty is provided.