VASPbook

VASPbook is a comprehensive Jupyter notebook for the analysis and visualization of VASP electronic structure data. It provides tools for detailed examination of band structures, density of states, spin effects, fat bands, and Wannier90-derived properties.

Key Features

Electronic Structure Visualization

• Plot and compare band structures for multiple configurations.
• Visualize spin-resolved bands and Spin-Orbit Coupling (SOC) effects.

Density of States (DOS) Analysis

• Compute and plot total and projected DOS (PDOS).
• Visualize spin-polarized DOS for magnetic systems.
• Examine contributions of individual atoms and orbitals.

Fat Bands and Orbital Contributions

• Generate fat band plots to assess orbital contributions to bands.
• Analyze orbital character across the Brillouin zone.

Advanced Band Structure Tools

• Compare electronic properties between different configurations.
• Visualize unfolded band structures using Bands4VASP.

Wannier90 Integration

• Analyze shift currents and other Wannier90-derived quantities.
• Combine Wannier90 and VASP outputs for advanced analysis.

Python Compatibility

• Developed in Python 3.12.7.
• Compatible with JupyterLab and Jupyter Notebook.
• Uses standard scientific libraries: NumPy, Matplotlib, pandas, etc.

Usage

1. Open the notebook in an editor.
2. Load your output files.
3. Use the example data in example_data/ for testing.
4. Generate plots, DOS, fat bands, and other visualizations.

License

This repository is licensed under the MIT License.

References

• VASP: Kresse, G. & Furthmüller, J. "Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set." Phys. Rev. B 54, 11169 (1996). https://www.vasp.at

• Wannier90: Mostofi, A. A., et al. "Wannier90: A tool for obtaining maximally-localised Wannier functions." Computer Physics Communications 178.9 (2008): 685-699. http://www.wannier.org

• Bands4VASP: QuantumMaterialsModelling/bands4vasp GitHub repository