CP2K Summer School
19 Jun 2018



19 - 22 June 2018 | The school is intended for relative beginners to CP2K, and will focus on giving a practical introduction to running fast and accurate DFT calculations using CP2K.




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This course is now full and the registration is closed.

Price: no attendance fees will be charged, coffee breaks and lunch will be provided. The organisers will cover the event dinner cost, the  attendees are expected to cover their own travel and accommodation costs.  For UK researchers who wish to attend, but don’t have access to travel funding - contact iain.bethune@stfc.ac.uk as a limited number of travel grants are available on a case-by-case basis.

Target Group: Academic and industry researchers in Chemistry, Materials Science, Condensed Matter Physics and Biochemistry.

Attendees should be familiar with the concept of atomistic simulation using Density Functional Theory (DFT).  Prior experience using CP2K is not required.

Objectives: The summer school aims to give a practical introduction to using CP2K on HPC systems for fast and accurate DFT calculations.  Lectures introducing the theory implemented in CP2K will be interspersed by tutored practical sessions, with access to ARCHER - the UK National HPC facility.  In addition to tutorial exercises, there will be a chance for participants to try CP2K on their own problems of interest, supported by the instructors.  There will also be a number of presentations of recent work done using CP2K.

Learning Outcomes: By the end of the summer school participants will be able to: 

  • Understand the Gaussian and Plane Waves approach to solving the Kohn-Sham equations
  • Compile CP2K for an HPC system
  • Set up and run an accurate CP2K calculation on HPC systems
  • Select optimal parameters and parallelisation settings for an efficient CP2K calculation
  • Apply CP2K to their own systems of interest

Iain Bethune, STFC Hartree Centre
Matthew Watkins, University of Lincoln


Tues 19th:

12.00-13.30: Arrival & Registration
13.30-15.00: Introduction to CP2K, Setting up computer accounts & running jobs
15.00-15.30: Coffee Break
15.30-17.00: Running CP2K calculations

Wed 20th:

9.00-10.30: Gaussian and (Augmented) Plane Waves Method + exercises
10.30-11.00: Coffee Break
11.00-12.30: SCF methods + exercises
12.30-13.30: Lunch Break
13.30-15.00: Lightning talks + poster session
15.00-15.30: Coffee Break
15.30-17.00: Ab initio MD and Geometry optimisation + exercises

Thu 21st:

9.00-10.30: Hybrid Functionals and Auxiliary Density Matrix Method
10.30-11.00: Coffee Break
11.00-12.30: Parallel Performance
12.30-13.30: Lunch Break
13.30-15.00: Topic TBC, Exercises
15.00-15.30: Coffee Break
15.30-17.00: Exercises

19.30: Dinner (time & venue TBC)

Fri 22nd:

9.00-10.30: Topic TBC, Exercises
10.30-11.00: Coffee Break
11.00-12.30: Exercises
12.30 - Lunch & Depart​

Contact: Alexandrova, Evguenia (STFC,DL,HC)