VASP best practices workshop

In this NSC SNIC-PRACE 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. Parts of the seminars (to be made available for download) can also be of interest for advanced users. It will be similar to the previous event given in 2020.

Place: Online via Zoom
time: 22-23rd Feb 2022

»> Have a look at the quick guide for working on Tetralith well before hands-on «<

Registration

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 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

Tentative Schedule

The online workshop takes place 22-23rd Feb 2022, with seminars before lunch and hands-on sessions after lunch.

Breaks: Apart from the 1h lunch break for people joining the hands-on sessions, there will be 10-15 min breaks every hour.

Tuesday 22nd Feb
10:00 -11:00 Introduction & Basic Theory
11:00 -12:00 VASP - Basics
12:00 -13:00 L u n c h
13:00 -15:00 Hands-on session (guided)
15:00 -17:00 Hands-on session

Wednesday 23rd Feb
10:00 -11:00 Running & Performance
11:00 -12:00 Cont., Utilities & Summary
12:00 -13:00 L u n c h
13:00 -15:00 Hands-on session (guided)
15:00 -17:00 Hands-on session

Material

Seminars

Seminar 1: Introduction & Basic Theory
Seminar 2: VASP - Basics
Seminar 3: Running & Performance
Seminar 4: Utilities & Summary

Hands-on sessions

Quick guide for working on Tetralith

For the hands-on sessions we will mainly use tutorials and examples from the VASP wiki, together with our own material. Adjustments are done for running on Tetralith, with changes and questions for the present workshop.

fcc Si
fcc Si DOS
fcc Si bandstructure

cd Si
cd Si volume relaxation
cd Si relaxation

fcc Ni
fcc Ni revisited

bandgap Si different methods

Ni100 surface

You are very welcome to try out other examples from the VASP wiki depending on your interest, though note that some modifications might be needed for running it on Tetralith (compare with the examples above). Also, note that the compute project for this workshop is not suitable for running demanding (since we share the compute resources in the project) or long jobs (running during hands-on).

Notes

See notes, questions, answers etc. from the workshop HackMD notes page (slightly formatted).

Organization

Weine Olovsson, with helpers Diana Iusan (UPPMAX), Pavlin Mitev (UPPMAX), and Hamish Struthers.

Venue

Online seminar via Zoom using an online document for questions, access links will be sent out to registered participants before the event.

General contact

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