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Empowering materials science with VASPKIT: a toolkit for enhanced simulation and analysis

Abstract

Driven by rapid advances in high-performance supercomputing, computational materials science has emerged as a powerful approach for exploring, designing, and predicting material properties at the atomic and molecular scales. Among the various computational tools developed in this field, the Vienna Ab initio Simulation Package (VASP) stands out as a widely adopted and highly versatile platform for performing first-principles density functional theory (DFT) calculations. VASP is widely used to explore electronic structures, phonon behavior, magnetic properties, thermodynamics and catalytic mechanisms across a diverse range of materials systems. Despite its robust capabilities, utilizing VASP requires expertise in setting up simulations and analyzing results, which can be time consuming and technically challenging. To address these barriers, VASPKIT was developed as a comprehensive toolkit to simplify the workflow for VASP users. VASPKIT streamlines both preprocessing and postprocessing tasks, enabling users to generate essential input files based on customizable parameters and automate computational workflows. The postprocessing features of VASPKIT allow for efficient analysis of electronic, mechanical, optical and catalytic properties, thereby substantially reducing the need for advanced programming expertise. This protocol provides a detailed guide to using VASPKIT, including practical examples to demonstrate its versatility and utility in conducting and analyzing DFT calculations. For instance, the computation of elastic constants, electronic band structures and density of states for a graphene system can typically be completed within half an hour, depending on the computational resources available. By offering step-by-step guidance, this protocol aims to further expand the accessibility and impact of VASPKIT in the field of computational materials science.

Key points

  • Streamlining preprocessing and postprocessing: VASPKIT’s preprocessing features lower the entry barrier for using the Vienna Ab initio Simulation Package (VASP), while its robust postprocessing tools tackle technical challenges in data extraction and visualization. This enables researchers to concentrate on detailed material property analysis, substantially enhancing research efficiency.

  • Empowering high-throughput automated computations: VASPKIT’s intuitive interface simplifies command-line operations, enabling efficient high-throughput material analysis and enhancing productivity in materials research.

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Fig. 1: Main menu of VASPKIT.
Fig. 2: Schematic representation of the streamlined workflow for VASPKIT.
Fig. 3: Side view of input structures.
Fig. 4: Calculated mechanical properties and Fermi surface of FCC Pt metal.
Fig. 5: Calculated electronic structures of cubic CsPbI3.
Fig. 6: Calculated optical properties of cubic CsPbI3.
Fig. 7: Calculated phonon-related properties of cubic CsPbI3.
Fig. 8: Calculated MD analysis of liquid water.
Fig. 9: Possible adsorption configurations and Gibbs free energy diagram for HER on the Pt (111) surface.

Data availability

It is important to consider the availability of the source data for any display items, and include a data availability statement. It may be that the data is already publicly available as part of your supporting primary research publications. The data for the examples used in the procedure are available via GitHub at https://github.com/vaspkit/vaspkit_natureprotocols.

Code availability

VASPKIT official website: https://vaspkit.com/

VASPKIT download page: https://sourceforge.net/projects/vaspkit/

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Acknowledgements

We thank H.S. Zhao from Hebei Vocational University of Technology and Engineering for his valuable suggestions and insightful feedback. This work was supported by the National Natural Science Foundation of China (grant no. 62174136). Y.-C.L. acknowledges the financial support from The Youth Innovation Team of Shaanxi Universities (New Photovoltaic Materials and Devices Innovative Team). V.W. acknowledges the financial support from The Youth Innovation Team of Shaanxi Universities (Ultrafast Optoelectronic Devices and Materials Innovation Team). N.X. acknowledges the financial support provided by the Startup Funds of the Institute of Zhejiang University-Quzhou.

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Authors and Affiliations

  1. Zhejiang Institute of Photoelectronics & Zhejiang Institute for Advanced Light Source, Department of Physics, Zhejiang Normal University, Jinhua, China

    Wen-Tong Geng & Vei Wang

  2. Department of Applied Physics, Xi’an University of Technology, Xi’an, China

    Ya-Chao Liu & Vei Wang

  3. Institute of Zhejiang University Quzhou, Quzhou, China

    Nan Xu

  4. Advanced Research Institute of Multidisciplinary Science, Beijing Institute of Technology, Beijing, China

    Gang Tang

  5. New Industry Creation Hatchery Center, Tohoku University, Sendai, Miyagi, Japan

    Yoshiyuki Kawazoe

Authors

  1. Wen-Tong Geng
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  2. Ya-Chao Liu
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  3. Nan Xu
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  4. Gang Tang
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  5. Yoshiyuki Kawazoe
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  6. Vei Wang
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Contributions

V.W. and W.-T.G. designed the project. V.W., W.-T.G. and Y.-C.L. conceived of and designed the protocol. N.X. and G.T. performed the computations and the data analysis. V.W., W.-T.G., Y.-C.L. and Y.K. wrote the protocol. All authors discussed the results and contributed to the manuscript review.

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Vei Wang.

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Nature Protocols thanks Alfredo Juan and the other, anonymous, reviewer for their contribution to the peer review of this work.

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Key reference

Wang, V. et al. Comput. Phys. Commun. 267, 108033 (2021): https://doi.org/10.1016/j.cpc.2021.108033

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Supplementary Information

Supplementary Table 1.

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Geng, WT., Liu, YC., Xu, N. et al. Empowering materials science with VASPKIT: a toolkit for enhanced simulation and analysis.
Nat Protoc (2025). https://doi.org/10.1038/s41596-025-01160-w

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  • Received: 14 October 2024

  • Accepted: 13 February 2025

  • Published: 23 April 2025

  • DOI: https://doi.org/10.1038/s41596-025-01160-w

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