https://www.cp2k.org/ 2026-04-29T23:51:22+00:00 https://www.cp2k.org/ https://www.cp2k.org/_media/wiki:logo.png text/html 2024-01-03T13:15:35+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/howto:allegro?rev=1704287735&do=diff This page has been moved to: <https://manual.cp2k.org/trunk/methods/machine_learning/nequip.html> text/html 2024-01-03T13:13:09+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/howto:biochem_qmmm?rev=1704287589&do=diff This page has been moved to: <https://manual.cp2k.org/trunk/methods/qm_mm/builtin.html> text/html 2023-11-10T09:21:10+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/howto:build_and_run_cp2k_containers?rev=1699608070&do=diff Build and run CP2K containers Containers for testing CP2K The regression tests of the CP2K dashboard are mostly built and run using docker containers. The corresponding docker files for the CP2K tests and a usage description can be found here. CP2K production containers text/html 2024-01-03T13:20:14+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/howto:cdft?rev=1704288014&do=diff This page has been moved to: <https://manual.cp2k.org/trunk/methods/dft/constrained.html> text/html 2023-01-25T08:29:28+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/howto:compile_on_cray_cscs?rev=1674635368&do=diff Compile CP2K on CRAY XC40/50 at CSCS This page describes how CP2K can be installed on the CRAY XC40 and XC50 systems as they are provided by the Swiss National Supercomputing Centre CSCS. This howto has been tested on the multi-core and the GPU partition of text/html 2022-11-20T15:05:01+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/howto:compile_on_mac?rev=1668956701&do=diff This how-to page has been replaced by Compile CP2K on macOS. text/html 2025-08-22T10:48:29+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/howto:compile_on_macos?rev=1755859709&do=diff Compile CP2K on macOS This page describes how CP2K can be installed under macOS (Monterey, Ventura, Sonoma, and Sequoia). This howto has last been tested on an Apple M1 under macOS Sequoia 15.6.1 (Darwin Kernel Version 24.6.0, Homebrew 4.6.4). For further details check the corresponding Darwin-gnu-arm64 text/html 2025-09-07T07:07:59+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/howto:compile_on_windows_with_cygwin?rev=1757228879&do=diff Windows Subsystem for Linux this howto How to Compile and Install CP2K on Windows with Cygwin I believe there are several ways to build CP2K binaries for Windows. Here I describe how to install Cygwin on Windows 10/11, build CP2K with openmpi on the Cygwin, and run it on a PC without Cygwin. text/html 2025-08-21T14:08:53+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/howto:compile_on_windows?rev=1755785333&do=diff How to Compile CP2K on Windows This howto has been tested under Windows10 (22H2) using the Windows Subsystem for Linux (WSL). Install Linux base system Search in the Microsoft App Store for Ubuntu 24.04 and download that app. Follow the installation instructions from Windows, define a Linux username and password. Your user will have administrator (root) rights via text/html 2020-08-21T10:15:13+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/howto:compile_with_cuda?rev=1598004913&do=diff How to Compile CP2K with CUDA Support Currently three major operations in CP2K support CUDA-acceleration: * Anything that uses dbcsr_multiply, i.e. sparse matrix multiplication, when compiled with -D__ACC -D__DBCSR_ACC. This benefits in particular the text/html 2023-11-13T13:04:13+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/howto:compile?rev=1699880653&do=diff This page has been moved to: <https://github.com/cp2k/cp2k/blob/master/INSTALL.md> text/html 2024-05-29T15:46:55+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/howto:converging_cutoff?rev=1716997615&do=diff This page has been moved to: <https://manual.cp2k.org/trunk/methods/dft/cutoff.html> text/html 2020-08-21T10:15:13+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/howto:cp2k_omen?rev=1598004913&do=diff How to perform DFT+NEGF transport calculations with CP2K and OMEN This tutorial aims at providing a guide on how to run first-principles quantum transport calculations using CP2K and OMEN, an NEGF / tight-binding based quantum transport simulator. CP2K-OMEN is particularly suitable for large-scale calculations of systems consisting of several thousands of atoms [1]. See [2-4] for more information on the algorithms. text/html 2024-02-24T10:00:47+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/howto:delta_kick?rev=1708768847&do=diff This page has been moved to: <https://manual.cp2k.org/trunk/methods/properties/x-ray/delta-kick.html> text/html 2023-11-23T10:23:22+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/howto:dft_u?rev=1700735002&do=diff How to run a DFT+U calculation Plain density functional theory (DFT) calculations based on the local density approximation (LDA) or the generalised gradient approximation (GGA) usually fail to describe strongly correlated system properly. LDA and GGA text/html 2023-03-31T20:13:59+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/howto:forum?rev=1680293639&do=diff How to Access the User Forum You can ask questions about CP2K usage in our Google Group. To join the group do the following: Step 1: Goto our Google Group <https://groups.google.com/group/cp2k> If you can not access Google Groups, e.g. due to censorship, then see our read-only mirror and its archive. Step 2: Sign in with your Google account text/html 2024-01-03T13:07:10+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/howto:gemc?rev=1704287230&do=diff This page has been moved to: <https://manual.cp2k.org/trunk/methods/sampling/monte_carlo.html> text/html 2024-02-24T10:11:40+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/howto:generate_manual?rev=1708769500&do=diff This page has been moved to: <https://github.com/cp2k/cp2k/blob/master/docs/README.md> text/html 2024-01-15T09:23:17+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/howto:geometry_optimisation?rev=1705310597&do=diff This page has been moved to: <https://manual.cp2k.org/trunk/methods/optimization/geometry.html> text/html 2020-08-21T10:15:13+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/howto:gethelp?rev=1598004913&do=diff Guidelines for submitting a question in the Google groups 1. Be specific Please explain in detail your goals and the problem you have encountered. 2. Provide necessary information The table below shows which problem requires what kind of information. text/html 2024-01-03T13:22:34+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/howto:gfn1xtb?rev=1704288154&do=diff This page has been moved to: <https://manual.cp2k.org/trunk/methods/semiempiricals/xtb.html> text/html 2024-01-14T12:15:55+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/howto:gw?rev=1705234555&do=diff This page has been moved to: <https://manual.cp2k.org/trunk/methods/properties/bandstructure_gw.html> text/html 2024-01-03T13:12:10+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/howto:ic-qmmm?rev=1704287530&do=diff This page has been moved to: <https://manual.cp2k.org/trunk/methods/qm_mm/image_charges.html> text/html 2020-08-21T10:15:13+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/howto:install_with_plumed?rev=1598004913&do=diff How to Compile and Install CP2K with PLUMED CP2K supports the current (2.x) versions of PLUMED. PLUMED 1.3 support is available in CP2K releases 2.4 up to 3.0. Please scroll down to the relevant set of instructions depending on which version you wish to use. text/html 2024-01-03T13:08:11+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/howto:ipi?rev=1704287291&do=diff This page has been moved to: <https://manual.cp2k.org/trunk/methods/sampling/i-pi.html> text/html 2024-01-03T13:20:45+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/howto:kg?rev=1704288045&do=diff This page has been moved to: <https://manual.cp2k.org/trunk/methods/embedding/kim-gordon.html> text/html 2024-01-15T09:26:15+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/howto:langevin_regions?rev=1705310775&do=diff This page has been moved to: <https://manual.cp2k.org/trunk/methods/sampling/langevin_dynamics.html> text/html 2024-01-03T13:17:26+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/howto:lrigpw?rev=1704287846&do=diff This page has been moved to: <https://manual.cp2k.org/trunk/methods/dft/local_ri.html> text/html 2024-01-03T13:10:48+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/howto:md?rev=1704287448&do=diff This page has been moved to: <https://manual.cp2k.org/trunk/methods/sampling/molecular_dynamics.html> text/html 2024-01-03T13:15:17+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/howto:mp2?rev=1704287717&do=diff This page has been moved to: <https://manual.cp2k.org/trunk/methods/post_hartree_fock/mp2.html> text/html 2024-01-03T13:09:10+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/howto:newtonx?rev=1704287350&do=diff This page has been moved to: <https://manual.cp2k.org/trunk/methods/sampling/newton-x.html> text/html 2024-01-03T13:19:52+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/howto:pao-ml?rev=1704287992&do=diff This page has been moved to: <https://manual.cp2k.org/trunk/methods/machine_learning/pao-ml.html> text/html 2020-08-21T10:15:13+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/howto:pgo?rev=1598004913&do=diff Profile guided optimization for CP2K Using profile guided optimization (PGO) helps to generate faster CP2K executables, e.g. up to 20 percent for hybrid functional calculations. The basic procedure is rather easy if a recent gcc/gfortran is used (e.g. gcc 4.9.2, as tested below, older versions will/may not work). text/html 2024-01-15T09:24:04+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/howto:resp?rev=1705310644&do=diff This page has been moved to: <https://manual.cp2k.org/trunk/methods/properties/resp_charges.html> text/html 2024-02-24T10:02:11+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/howto:rtp_field_xas?rev=1708768931&do=diff This page has been moved to: <https://manual.cp2k.org/trunk/methods/properties/x-ray/resonant_excitation.html> text/html 2021-12-08T10:18:58+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/howto:running_qe_computation?rev=1638958738&do=diff How to run calculations like Quantum ESPRESSO Introduction Although CP2K uses gaussian as a main function basis, it also has the possibility to do computations with the plane wave basis. This functionality is provided by the SIRIUS library, which supports computation on both CPUs and GPUs. text/html 2022-05-20T20:35:53+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/howto:shifter?rev=1653078953&do=diff Howto run CP2K via Shifter Shifter is a open-source software stack that enables users to run custom environments on HPC systems. It is designed to be compatible with the popular Docker container format so that users can easily run Docker containers on HPC systems. text/html 2020-08-21T10:15:13+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/howto:static_calculation?rev=1598004913&do=diff How to Calculate Energy and Forces Introduction In this tutorial, we are going to show the reader how to perform a simple static self-consistent Kohn-Sham Density Functional Theory energy and force calculation on a system using QUICKSTEP. We will use face centred cubic bulk Si, with 8 atoms in a cubic unit cell as an example. The example files are contained in \(\zeta\)\(\rho(\vec{r})\)\((TS)\)\(TS \to 0\) text/html 2020-08-21T10:15:13+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/howto:stm?rev=1598004913&do=diff This is a tutorial given on 2015-06-08 during “the Physics Boat 2015” in Helsinki. * All of the input files used in the example can be downloaded [here]. * PDF of the tutorial slides can be downloaded [here]. There are also related exercises given by the course Molecular and Materials Modelling held at ETH Zürich during the spring semester 2015: you can find it text/html 2024-02-24T10:01:37+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/howto:tddft?rev=1708768897&do=diff This page has been moved to: <https://manual.cp2k.org/trunk/methods/properties/optical/tddft.html> text/html 2020-08-21T10:15:13+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/howto:wiki?rev=1598004913&do=diff How to use the CP2K Wiki In order to contribute to the wiki you will need an account. To request a new account simply send an email to <wikimaster@cp2k.org>. Syntax The syntax used by Dokuwiki is described in detail in this page. Adding a new Page * Click on the edit button either at the end of each section or on the tool bar on the right hand side (only visible after login) text/html 2024-02-24T10:01:19+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/howto:xas_tdp?rev=1708768879&do=diff This page has been moved to: <https://manual.cp2k.org/trunk/methods/properties/x-ray/tddft.html>