https://www.cp2k.org/ 2026-04-30T23:09:43+00:00 https://www.cp2k.org/ https://www.cp2k.org/_media/wiki:logo.png text/html 2026-04-10T15:26:00+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/about?rev=1775834760&do=diff About CP2K CP2K is a quantum chemistry and solid state physics software package that can perform atomistic simulations of solid state, liquid, molecular, periodic, material, crystal, and biological systems. CP2K provides a general framework for different modeling methods such as text/html 2024-12-22T20:03:19+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/acronyms?rev=1734897799&do=diff This page has been moved to: <https://manual.cp2k.org/trunk/acronyms.html> text/html 2020-11-07T12:57:32+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/basis_sets?rev=1604753852&do=diff Basis Sets Construction CP2K uses Gaussian type orbitals as basis functions. Every basis function has the following form: \[\varphi_i(\vec r) = R_i(r) \cdot Y_{l_i, m_i}(\theta, \phi)\] Where $R(r)$ denotes the radial part and $Y_{lm}(\theta, \phi)$ spherical harmonics for the angular part. From a physical point of view the best choice for the radial part would be Slater-type orbitals. However, CP2K uses contracted Gaussians instead, because they have nicer analytic properties. Contracted Ga… text/html 2023-11-13T13:04:24+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/citing_cp2k?rev=1699880664&do=diff Page has moved to: <https://www.cp2k.org/faq:cite> text/html 2023-11-14T10:49:52+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/conv?rev=1699958992&do=diff Coding Convention Messages c001 ⚠️ Found ${statement} with unchecked STAT in “${proc}” ✅ Please always check the content of the variable passed to STAT= in the very next statement. ---------- c002 ⚠️ Module “${mod}” USEd without ONLY clause or not PRIVATE text/html 2021-02-09T09:22:34+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/dbcsr?rev=1612862554&do=diff DBCSR - A Sparse Matrix Library DBCSR is a standalone sparse matrix library designed to efficiently perform sparse matrix matrix multiplication, among other operations. It is MPI and OpenMP parallel, and can exploit accelerators. It is used in CP2K, where it provides core functionality for text/html 2020-08-21T10:15:13+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/dev?rev=1598004913&do=diff More Information for Developers Wiki Pages * Code Formatting Conventions and Prettify Tool * Coding Conventions * compiler_support * CP2K Code Structure * CP2K Regression Testing * dashboard * DBCSR Insights * Debugging * Developer Meetings * Error Handling * Fortran metaprogramming using Fypp * Nice to Haves * Printkeys * Profiling CP2K * Python * Reference counting * Release Checklist * Starting development * Templates text/html 2026-04-23T11:38:52+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/docs?rev=1776944332&do=diff More Documentation Talks * [ Developing, Maintaining, Integrating CP2K], Marcella Iannuzzi, CECAM 2022. * Nanostructures at interfaces: How to understand the wavy flatland with computers, Marcella Iannuzzi, UZH 2018 * CP2K: Recent performance improvements and new TD-DFT functionality, Iain Bethune and Matthew Watkins, ARCHER courses 2016 * Accelerated Sparse Matrix Multiplication for Quantum Chemistry with CP2K on Hybrid Supercomputers, Ole Schütt, GTC 2015 * Petascale resources … text/html 2026-01-06T13:41:54+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/download?rev=1767706914&do=diff Downloading CP2K What can be downloaded ? The source of CP2K is open and freely available for everybody under the GPL license. Installation instructions can be found on the wiki and in the INSTALL.md file which is part of the download. The sparse matrix library DBCSR is part of CP2K, and made available standalone at text/html 2020-08-21T10:15:13+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/electrochemistry?rev=1598004913&do=diff Electrochemistry with CP2K Understanding charge transfer at electrochemical interfaces requires consistent treatment of electronic energy levels in solids and in water at the same level of electronic structure theory. Insert reference 10.1103/PhysRevLett.116.086402 Indeed, to be done by J. C. text/html 2020-08-21T10:15:13+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/events?rev=1598004913&do=diff Events This page have been retired. For upcoming events check our news page, for past events have a look at the workshop section on the docs page text/html 2025-09-25T15:15:33+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/exercises?rev=1758813333&do=diff Exercises This is a collection of exercises that were used for teaching courses. * Exercies Collections 2025 * Computational Methods in Crystallography (CECAM, EPFL) 2021 * Statistical Mechanics and Molecular Simulations (UZH) 2020 * Statistical Mechanics and Molecular Simulations (UZH) * International Winter School on Electronic Structure Calculations (UPB,PC2) 2019 * Statistical Mechanics and Molecular Simulations (UZH) * Introduction to CP2K (Ghent Univer… text/html 2020-08-21T10:15:13+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/faq?rev=1598004913&do=diff Frequently Asked Questions This page is a collection of questions that occur from time to time. * HINT: Compiler target flags insufficiently exploiting the extensions of this CPU model. * How can I generate a new basis set? * How can I speedup my calculations? * How can one contribute to CP2K? * How can one guess a reasonable cutoff value? * How do I solve "CPASSERT failed" in cp_fm_cholesky.F? * How do I solve the "Argument list too long" error when building libsmm? * How large is CP… text/html 2020-08-21T10:15:13+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/features?rev=1598004913&do=diff Features CP2K is a program to perform simulations of solid state, liquid, molecular and biological systems. It is especially aimed at massively parallel and linear scaling electronic structure methods and state-of-the-art ab-initio molecular dynamics (AIMD) simulations. text/html 2023-12-28T11:02:23+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/foundation?rev=1703761343&do=diff CP2K Foundation The CP2K Foundation is an association that was founded in Zürich on November 30, 2015 by Jürg Hutter, Joost VandeVondele, and Ole Schütt. The purpose of the CP2K Foundation is to promote the CP2K software project and to protect its open nature. text/html 2022-11-11T11:36:39+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/funding?rev=1668166599&do=diff Funding The following institutions and grants are gratefully acknowledged for funding the development of the CP2K program: Logo Institute Grant <https://www.uzh.ch/cmsssl/en.html> UZH: University of Zurich <https://www.psi.ch/lsm/mmm-group> text/html 2026-04-10T15:25:44+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/gpu?rev=1775834744&do=diff Status of GPU Support in CP2K Library Status Accelerates Backends NGC Container DBCSR Ready LS-SCF CUDA, HIP, OpenCL Included text/html 2024-10-01T05:27:18+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/gpw?rev=1727760438&do=diff Gaussian Plane Wave Method The Gaussian Plane Waves method (GPW) solves the DFT Kohn-Sham equations efficiently. It uses gaussians as basisset, and planewaves as auxiliary basis. This is similar at the Resolution of Identity (RI) methods but with a different basisset.$n(r)=\sum_{i j} P_{i j} \phi_i (r) \phi_j(r)$$\tilde n$$\tilde n$$V_H$$V_\text{xc}$$\phi_i(r)\phi_j(r)$$n$$\tilde n$$\tilde n$$n$$0.5(\pi/dr)^2$$dr$$1/\sqrt{a}$$\alpha_H=47.7$$\tilde n$$e_f$$\sqrt{\text{eps}_\text{scf}} < e_f $$\s… text/html 2024-05-29T15:47:12+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/howto?rev=1716997632&do=diff HOWTOs <https://manual.cp2k.org> Installation * How to Compile CP2K * How to Compile CP2K with CUDA Support * How to Compile and Install CP2K with PLUMED * How to Compile and Install CP2K on Windows with Cygwin * How to Compile CP2K on Windows * How to Compile CP2K on macOS * How to Compile CP2K on CRAY XC40/50 at CSCS * How to build and run CP2K containers Basic Topics * How to use the Wiki * How to Calculate Energy and Forces * How to run QE types of calculations with… text/html 2024-08-21T10:30:49+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/imprint?rev=1724236249&do=diff Imprint CP2K Foundation c/o Prof. Dr. Jürg Hutter Winterthurerstrasse 190 8057 Zürich Switzerland Phone: +41 44 635 44 91 Email: <foundation@cp2k.org> text/html 2020-08-21T10:15:13+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/input_file?rev=1598004913&do=diff CP2K Input File Documentation of cp2k can be found on the website <http://manual.cp2k.org> and can also be generated by the cp2k executable itself using the flag --html or --xml (followed by xml2htm if you want an html documentation). The documentation generated by the executable is always consistent with its version, whereas the one on the website refers to the latest version. text/html 2020-08-21T10:15:13+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/logo?rev=1598004913&do=diff CP2K Logo The CP2K logo was rendered with POV-Ray. The input for povray was generated by this python script. The source folder tools/logo contains readily rendered logos in various resolutions: 100x100 300x300 500x500 800x800 text/html 2026-01-06T13:27:01+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/news?rev=1767706021&do=diff News * Workshop : Quickstep to the Future, 25 Years of CP2K CP2K version 2026.1 released (January 6, 2026) A new official CP2K version has been released. A list of new features, code change and bug fixes together downloadable sources and tarball are available at <https://github.com/cp2k/cp2k/releases/tag/v2026.1>. CP2K version 2025.2 released (July 23, 2025) text/html 2020-11-10T13:29:57+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/performance?rev=1605014997&do=diff CP2K Benchmark Suite Introduction The purpose of the CP2K benchmark suite is to provide performance which can be used to guide users towards the best configuration (e.g. machine, number of MPI processors, number of OpenMP threads) for a particular problem, and give a good estimation for the parallel performance of the code for different types of method. Five benchmarks are provided: text/html 2021-11-05T16:14:23+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/periodicity?rev=1636128863&do=diff Periodicity CP2K is optimized for periodic calculations, and those are the default. Still it is possible to perform other kinds of calculations. First an important thing to note is, that by convention the cell goes from 0 to h, not from -h/2 to h/2. Thus if you want to put a cluster at the center of the cell you need to put it in h/2 not in 0. This can be done automatically using the text/html 2024-09-23T14:16:55+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/positions?rev=1727101015&do=diff PostDoc position at Freie Universität Berlin Research assistant (postdoc) (m/f/d) full-time job limited to 2 years salary grade (Entgeltgruppe) 13 TV-L FU reference code: DFG-DE 1140/15-1 Freie Universität Berlin Fachbereich Mathematik und Informatik text/html 2020-08-21T10:15:13+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/printkey?rev=1598004913&do=diff Print Keys To control the output of information or properties often printkeys are used. A printkey is a section that has a default value that says at which print level to start printing the corresponding values, and keywords to control their output. Normally printkeys are kept together in a text/html 2026-04-23T11:12:47+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/quickstep?rev=1776942767&do=diff Quickstep Goals Provide a freely available computer code to perform accurate and efficient DFT calculations on large, complex systems such as e.g. liquids, crystals, proteins and interfaces. Both static property calculations (such as spectra computed with TDDFT or as derivative properties of the total energy) and dynamical properties (e.g. diffusion, based on molecular dynamics) are possible. text/html 2020-08-21T10:15:13+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/register?rev=1598004913&do=diff Dear new user, welcome to CP2K ! If you want to use CP2K.... You can simply install CP2K from a distribution or download the source code and compile it yourself. For more information see our download page. If you want to ask questions about CP2K... You can ask questions about CP2K usage in our Google groups. To join the group do the following: text/html 2020-08-21T10:15:13+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/restarting?rev=1598004913&do=diff Restarting The files to restart a trajectory in cp2k are just input files with all the defaults made explicit. So it should not be so difficult to understand them. Often one wants to continue a MD trajectory with slightly different parameters, for example, an equilibration run followed by a text/html 2025-11-08T12:15:09+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/science?rev=1762604109&do=diff XAS for Single Molecule-Magnet The Journal of Physical Chemistry Letters 2025 Design of STM Tips for Spin-State Modulation Nano Micro Small 2025 Transport in confined electrolytes The Journal of Chemical Physics 2025 Charge Transfer to Solvent Jinggang Lan, Majed Chergui, Alfredo Pasquarello; Dynamics of the charge transfer to solvent process in aqueous iodide text/html 2025-07-04T14:59:32+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/sidebar?rev=1751641172&do=diff CP2K * About * Science * Videos * Features * Download * News * Positions * Performance * GPU Support * Version History * Foundation * Funding For Users * User Manual * Forum for Questions * StackExchange * HOWTOs * Exercises * Acronyms * FAQs * Tools * More Docs For Developers * Getting started * Profiling * Debugging * Conventions * Regression testing * Code Structure * Dashboard * Test Coverag… text/html 2023-11-10T11:42:41+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/tools?rev=1699616561&do=diff Tools for simplifying your life with CP2K 3rd party software that interacts with CP2K * AiiDA Workflow and Provenance Engine * AML Python Package * Atomic Simulation Environment * Basis Set Exchange * cp2k-basis: Browse Basis-sets and Pseudos * Cubecruncher * Gromacs QM/MM * GRRM Global Reaction Route Mapping * i-PI - a universal force engine * Input generator and output visualizer for Avogadro 1 * Input generator for Avogadro 2 * Libra: Quantum-Classical Non-Adiabatic Dynamics *… text/html 2020-08-21T10:15:13+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/tutorials?rev=1598004913&do=diff This page is redirected to howto. text/html 2026-01-06T13:27:35+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/version_history?rev=1767706055&do=diff Version History Here you can see which new features / functionality are available in the released versions of CP2K Trunk (development) Features available or under development in the latest git version (<https://github.com/cp2k/cp2k>) 2026.1 Released January 6, 2026 The release notes are at text/html 2020-08-29T22:04:56+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/videos?rev=1598738696&do=diff For videos please go to our Youtube channel .