VASP Best Practices Workshop

In this 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 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 cluster, NSC, Linköping University. Parts of the presentations (to be made available for download) can also be of interest for advanced users.

For workshop materials and more info, check the event page at NSC (in future moved to here).

The seminars will cover the following topics:

• 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 SNIC)
• performance analysis
• common issues
• post-processing tools

The hands-on sessions include:

• running VASP calculations step-by-step on the Tetralith cluster
• using ThinLinc virtual desktop for login to Tetralith
• Q&A