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VASP App Installation


  1. Add vasp (and it's dependencies) to the list of installed Simmate apps with:

    simmate config add vasp

  2. Make sure you have the vasp_std command installed using one of two options:

    • (for beginners) Install Docker-Desktop. Then run the following commands:

      simmate config update "vasp.docker.enable=True"
      simmate config update ""


      VASP is a commercial software, so we cannot provide Docker images for it. This is why you must provide a private image via

    • (for experts) Install VASP using offical guides and make sure vasp_std is in the path

  3. Configure VASP POTCAR files. You can either extract these from the VASP installation files located at vasp/5.x.x/dist/Potentials or request a copy of these files from a team member or your IT department. Unpack the tar.gz files and place them in ~/simmate/vasp/Potentials, maintaining their original folder and file names. Once you've completed these steps, your folder should look like this:

    # Located at /home/my_username (~)
    └── vasp
        └── Potentials
            ├── LDA
            │   ├── potpaw_LDA
            │   ├── potpaw_LDA.52
            │   ├── potpaw_LDA.54
            │   └── potUSPP_LDA
            ├── PBE
            │   ├── potpaw_PBE
            │   ├── potpaw_PBE.52
            │   └── potpaw_PBE.54
            └── PW91
                ├── potpaw_GGA
                └── potUSPP_GGA


    If the folder is not set up correctly, subsequent commands may fail, resulting in an error like this:

    FileNotFoundError: [Errno 2] No such file or directory: '/home/jacksund/simmate/vasp/Potentials/PBE/potpaw_PBE.54/Na/POTCAR'

    If you encounter this error, revisit your folder setup.


    Our team only has access to VASP v5.4.4. If your folder structure differs for newer versions of VASP, please inform us by opening an issue.

  4. Ensure everything is configured correctly:

    simmate config test vasp