VASP best practices seminar

In this NAISS seminar, we will consider how to run the Vienna Ab-initio Simulation Package (VASP) efficiently on supercomputers. The seminar is of interest for beginners at different stages and the focus will be on best practices for running VASP calculations. Parts of the seminar (to be made available for download) can also be of interest for advanced users. Also see our previous workshop given in 2024.

Place: Online via Zoom
Time: 3rd October 2025

Registration

For registration, see link in the NAISS training newsletter (or general contact at end of page).

Topics

The seminar includes:

• basic theory, DFT and PAW-method (briefly)
• 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
• Q&A, discussion session (after lunch)

Tentative schedule

The online seminar takes place 3rd October 2025, with seminar before lunch and Q&A after lunch.

Breaks: 10-15 min break between seminar part 1 and 2, 1h lunch break before Q&A session

Friday 3rd October
10:00 -11:00 Part 1.
11:15 -12:00 Part 2.
12:00 -13:00 L u n c h
13:00 -14:00 Q&A, discussion

Material

Link to presentation (TBA).

Notes from Q&A session (TBA).

Organization

NAISS training event, Weine Olovsson (NSC) with helpers Diana Iusan (UPPMAX) and Pavlin Mitev (UPPMAX).

Venue

Online seminar via Zoom using an online document for questions.

General contact

For registration, refer to the NAISS training newsletter, or contact below.

Phone: +46 (0)73 461 8948 (Weine Olovsson)
E-mail: weiol@nsc.liu.se