VASP - Basic Theory and Best Practices, 29 October 2019

VASP - Basic Theory and Best Practices

This one day course will start by looking at the basic theory, then go on to setting up input scripts for VASP. We will look at general recommendations for common methodologies used, some common issues when setting up a simulation, and also at running VASP on HPC2N. In addition, there will be a hands-on.

VASP - Vienna Ab-initio Simulation Package - is a complex package for performing ab-initio quantum-mechanical molecular dynamics (MD) simulations using pseudopotentials or the projector-augmented wave method and a plane wave basis set.

You can find more information about VASP at the VASP homepage and by reading the VASP guide.

THIS IS AN OLD COURSE AND EXAMPLE JOB SCRIPTS ARE NO LONGER VALID. THUS, THE ORIGINAL MATERIAL IS NO LONGER AVAILABLE FOR DOWNLOAD!

Please see the main course page for newer, similar courses which may have material available for download.

Preliminary Schedule

• 09:00
  • Introduction to HPC2N
• 10:00
  • Basic Theory
    • DFT, PAW-method
• 10:30 COFFEE BREAK
• 10:45
  • General introduction to VASP
    • essential files (INCAR, etc.)
• 12:00 LUNCH (on your own)
• 13:00
  • Running VASP at the SNIC centers HPC2N, NSC, and PDC
    • CPUs
    • GPUs
  • Performance analysis
  • Post-processing tools
• 15:00 COFFEE BREAK
• 15:15
  • Q & A
• Hands-on
• 17:00 END OF COURSE

Participation is free. Coffee/tea will be provided.

Please bring a laptop, and make sure you have an account at SUPR as well as at HPC2N if you want to participate in the hands-on part of the training. There will be a course project that can be used to run the examples in during the hands-on. If you don't have an account at SUPR and/or HPC2N, you will be contacted with further instructions for how to sign up.

Note: Participants are kindly asked to limit the use of fragrances due to perfume intolerance issues.  Thank you.

Prerequisites: nothing particular

Instructors: Weine Olovsson, Pedro Ojeda May, Birgitte Brydsö

Time and date: 29. October 2019, 09:00-17:00.

Location: UB334, Universitetsbiblioteket, Umeå University (Map here) Getting to Umeå University/HPC2N: info here.

Deadline for registration: 22. October 2019.

Please register by filling in the below form. Fields marked with a * are mandatory. REGISTRATION CLOSED!