CP2K

Last modified by alldritt@helsinki_fi on 2024/02/07 06:22

About CP2K

CP2K is a program to perform atomistic and molecular simulations of solid state, liquid, molecular, and biological systems. It provides a general framework for different methods such as e.g., density functional theory (DFT) using a mixed Gaussian and plane waves approach (GPW) and classical pair and many-body potentials. (DFT, ab initio MD, XANES, diffraction)

Website: http://www.cp2k.org/

Latest version: 2.5.1

Inputs: 

Documentation

All documentation can be found from the developer at the CP2K Documentation site. 

Compiling and Installing CP2K

Select your platform:

  • CSC: available as a module on taito.csc.fi.
  • Alcyone: parallel compilation by Kai Ruusuvuori and Ville Loukonen. Currently available as an installed module (by Kai R. et al.)
  • Korundi: ??
  • Local workstations: OK.

If you are using a different operating system,

  1. Please create a new article for your specific platform
  2. Post the compile instructions on the page
  3. Let others in the lab know
  4. Optional: Please create a package for your operating system. If you require assistance, please contact Benjamin Alldritt.

Source Code Access

Full source code is available from the developers at the CP2K website or from Sourceforge, the official repository for CP2K.

Publications

Review 2005

XANES papers with CP2K (as of 9.1.2013)

  • PCCP-07: Methodology + O(1s), C(1s), water, CO, acetone, methanol, pyridine, diamond
  • JCP 128, 205506 (2008): O(1s), ice, liquid water
  • JCP-08: C(1s), graphite, diamond, shock compression
  • PCCP-11: O(1s), C(1s), acetone, ice
  • JPCC-11: C(1s), nanographene