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This event is offered in partnership with NSC and ENCCS

In this NSC NAISS-ENCCS workshop, including seminars and hands-on sessions, we will consider how to run the Vienna Ab-initio Simulation Package (VASP) efficiently on supercomputers. The workshop is mostly suitable for beginners and intermediate users at different stages and the focus will be on best practices for running VASP calculations. The hands-on part will be done at the Tetralith or LUMI clusters. Parts of the seminars (to be made available for download) can also be of interest for advanced users.

The seminars will include:

  • basic theory, DFT and PAW-method
  • general introduction to VASP, essential files and parameters, workflow
  • running VASP at HPC centers, CPUs and GPUs (examples from NAISS)
  • performance analysis
  • common issues
  • post-processing tools

The hands-on sessions include:

  • running VASP calculations step-by-step on the Tetralith or LUMI cluster
  • Q&A

Please find further information about the workshop along with registration at