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.
This course is designed to teach attendees how to run basic CP2K calculations and give them the key knowledge required for doing so. It will cover the 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.
This course will 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. We expect attendees to have some understanding of the key theoretical methods used in CP2K (i.e. density functional theory and electronic structure calculations) and experience of using ssh, the command line and some familiarity with using HPC machines (such as ARCHER2).
While we will be referencing density functional theory and other theoretical methods understanding of these is not the principal aim of this course. Our aim is to help familiarise attendees with using CP2K to run atomistic simulations.
The main topics covered will be:
- 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 and molecular dynamics
Participants must bring a laptop with a Mac, Linux, or Windows operating system (not a tablet, Chromebook, etc.) that they have administrative privileges on.
They are also required to abide by the ARCHER2 Code of Conduct.
Details within Course materials