Introduction to CP2K

Material from the CP2K Workshop held at the High Performance Computing Infrastructure Center, Ghent University, 11th-13th March 2019 is listed below.

https://www.ugent.be/hpc/en/training/materials/2019/cp2k

Agenda & Slides

Monday 11th March

9.30-10.00: Arrival and Registration
10.00-11.30: Gaussian and Plane Waves Method - Juerg Hutter Slides
11.30-11.45: Coffee Break
11.45-13.00: Ab initio Molecular Dynamics - Juerg Hutter Slides
13.00-14.00: Lunch Break
14.00-17.00: Running CP2K calculations
- CP2K Input Basics Slides
- Exercises Slides

Tuesday 12th March

9.00-10.30: Gaussian and Augmented Plane Waves Method and Electronic Structure Properties - Marcella Iannuzzi
10.30-11.00: Coffee Break
11.00-12.30: Hybrid Functionals, ADMM - Matt Watkins Interactive Slides Slides Video
12.30-14.00: Lunch Break
14.00-17.00: Running CP2K calculations

Wednesday 13th March

9.00-10.30: Metadynamics, NEB Methods - Marcella Iannuzzi
10.30-11.00: Coffee Break
11.00-12.30: Parallelization, Automatization, Input Magic - Tiziano Mueller Slides
12.30-14.00: Lunch Break
14.00-17.00: Running CP2K calculations

Exercises

Some of the exercises below have instructions on how to run on specific machines - please ignore them and follow the instructions for running on the local infrastructure, or your own machine.

Introduction to CP2K

Agenda & Slides

Exercises

Introductory exercises:

Intermediate exercises:

Extended exercises: