Introduction to CP2K

About these training materials

CP2K is a quantum chemistry package for performing atomistic simulations which has a variety of applications and features. CP2K is used for wide variety of systems such as solid-state systems, molecules, liquids and biological systems. It is optimized for using density functional theory (DFT) with the mixed Gaussian and Plane-Waves (GPW) method based on pseudopotentials.

These materials are designed to teach how to run basic CP2K calculations and give you key knowledge required for doing so. It will cover important options in the CP2K input file and how to set up a CP2K calculation before going through some hands-on practical exercises.

We will also cover a selection of helpful tips and how to start with using CP2K for your own system. This will include strategies for creating your own input file and where to find guidance and help when preparing input files.

These materials assume no prior experience of using CP2K or other atomistic simulation packages however it will also aim to be useful to those who have some basic experience of using CP2K and some understanding of the key theoretical methods used in CP2K (i.e. density functional theory and electronic structure calculations), as well as experience using ssh, the command line, and some familiarity with using HPC machines (such as ARCHER2).

The main topics covered are:

• What can CP2K do
• Understanding the CP2K input file
• Input file preparation
• Running CP2K jobs and understanding the output
• Key parameters and ensuring accuracy
• Getting good performance
• How to start with running your own simulations and where to find guidance
• Practicals: energy minimisation, energy cut-off convergence, geometry optimisation, molecular dynamics, parallel performance

Aims

• Understand the CP2K input file and how to set key parameters
• Become familiar with running some CP2K calculations
• Learn how to get performance when running CP2K
• Know how to go about setting up your own system

Contents

• Introduction
• The CP2K input file and running jobs
• exercise 1: energy calculation
• exercise 2: converging the energy cutoff
• exercise 3: geometry optimisation
• exercise 4: molecular dynamics
• exercise 5: parallel performance of CP2K
• Where next? Making your own inputs and getting help

Acknowledgements

The materials here are based on the CP2K HowTo guide - https://www.cp2k.org/howto