This repository contains example files and scripts accompanying the Nature Protocols publication on VASPKIT, a powerful post-processing tool for VASP calculations. These examples aim to help users efficiently perform electronic structure analysis, effective mass calculations, charge potential analysis, and more.
- Effective Mass Calculation: Step-by-step guide and example input/output files.
- Charge Potential Analysis: Demonstration of charge potential extraction and visualization.
- Band Structure and Density of States: Examples of post-processing band structure and DOS calculations.
- Other Key Functionalities: Additional examples showcasing important VASPKIT features.
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Clone this repository:
git clone https://github.com/vaspkit/VASPKIT_NatureProtocols.git cd VASPKIT_NatureProtocols -
Ensure you have VASPKIT installed. You can download it from: VASPKIT Website
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Follow the provided instructions in each example folder to reproduce the results.
If you use VASPKIT code in your research, please cite:
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Wang V., et al. Empowering Materials Science with VASPKIT: A Toolkit for Enhanced Simulation and Analysis. Nature Protocols, 2025.
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Wang V., et al. VASPKIT: A user-friendly interface facilitating high-throughput computing and analysis using VASP code. Computer Physics Communications 267, 108033. https://doi.org/10.1016/j.cpc.2021.108033
This repository is released under the MIT License.
Contributions, suggestions, and improvements are welcome! Feel free to submit pull requests or open issues.