VASP-Electronic-Structure-Tools

Automated post-processing and visualization tools for VASP electronic structure calculations, generating customizable, publication-ready DOS and Band Structure figures from VASPkit outputs in high-resolution PNG and vector PDF formats.

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📁 Guides & Modules

• 📊 DOS Guide – Total and Partial Density of States extraction & plotting.
• 📈 Band Structure Guide – Electronic band structure & element-projected bands.
• 🔄 Combined BAND + DOS – Side-by-side publication-ready combined plot script.

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🖥️ Requirements

• Python 3.8+ with numpy and matplotlib
• VASPkit (version 1.3.5 or 1.5.1)

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🚀 Quick Start

1. Run VASPkit to generate the required .dat files (see each guide).
2. Execute the corresponding script inside its folder:

   python3 DOS/plot_all_dos.py
   python3 BAND/plot_all_bands.py
   python3 BAND_DOS/plot_band_dos.py

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Tested on TiB₂
Distributed under the MIT License.