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The Vienna Ab initio Simulation Package (VASP) is a local computer program for atomic scale materials modelling, e.g. electronic structure calculations and quantum-mechanical molecular dynamics, from first principles.

To use VASP, You need academic licenses from the University of Vienna. Follow the official FAQ instructions at the official website.

Once obtained, it is necessary to send us a list of authorized users and their IDs for which you need this access. Please, use only our ticketing system. We are responsible for verifying your licences, and as such, you will be allowed to use VASP in our enviroment only after the sucessful verification.

Installed Versions

For the current list of installed versions, use:

ml av vasp

Running Jobs

To learn how to submit a job, please refer to the Job Submission and Execution part of this documentation.

VASP uses a Message Passing Interface to distribute the workload, and as such can be run via the mpirun command, such as

mpirun vasp_std

VASP Compilations

VASP can be ran using several different binaries, each being compiled for a specific purpose, for example:

  • vasp_std is the standard VASP binary for regular jobs
  • vasp_ncl must be used when running non-collinear (spin-orbit coupling) jobs
  • vasp_gam is optimized for calculations at the Gamma point
  • vasp_gpu_std is a compilation for GPU calculations
  • vasp_gpu_ncl has to be used when running a non-collinear job on GPU

Tutorials and Examples

Tutorials and examples can be found at the offical VASP wiki, specifically in the sections Tutorials and Examples. These should provide you with enough information to write and run your own jobs.

VASP wiki also contains all the necessary information about the input and output files, tags, algorithms, and much more.