About the Workshop

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.

Registrations are open until 31st of March

Prerequisites

• Basic experience with using the command line in a Linux/Unix environment
• Useful but not necessary: basic knowledge of electronic structure theory and/or DFT

Topics

The seminars 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

Organization

Weine Olovsson (NSC) and Thor Wikfeldt (ENCCS).

Contact

For any questions contact us at training@enccs.se

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