Please feel free to contribute a HOWTO page, click here for instructions.

• 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 macOS
• How to Compile CP2K on CRAY XC40/50 at CSCS
• How to build and run CP2K containers

• How to use the Wiki
• How to Calculate Energy and Forces
• How to Converge the CUTOFF and REL_CUTOFF
• How to run QE types of calculations with CP2K and SIRIUS
• How to run Geometry Optimization
• How to run Molecular Dynamics
• How to run MP2 Calculations
• How to ask a question on Google groups
• How to run GEMC calculations
• How to run a DFT+U calculation

• How to calculate vibrational spectra from AIMD with CP2K and TRAVIS (Updated 2018).
• Lossless compression of trajectories and Cube files - the bqb format.
• How to run Born-Oppenheimer MD with regions connected to thermal baths using Generalised Langevin MD
• How to generate the input reference manual
• How to build with profile guided optimization
• How to generate STM images from CP2K simulation
• How to fit RESP charges in CP2K
• How to perform DFT+NEGF transport calculations with CP2K and OMEN
• How to run DFT with local resolution-of-the-identity in CP2K
• How to run QM/MM simulations for biochemical systems
• How to run IC-QM/MM simulations for interface systems
• How run with Shifter / Docker
• How to perform constrained DFT (CDFT) simulations
• How to run simulations with PAO-ML
• How to run KG calculations
• How to run a XAS LR-TDDFT calculation
• How to run a Real-Time TDDFT calculation for absorption spectroscopy using Delta Kick
• How to run a Real-Time TDDFT with explicit field: Resonant X-Ray example
• How to run I-PI with CP2K
• How to run GW for single-electron energy levels
• How to run a LR-TDDFT calculation for absorption and emission spectroscopy
• How to run a GFN1-xTB calculation
• How to run Nequip/Allegro calculations
• How to run NAMD computations using the CP2K/NEWTONX interface

• Example published work using CP2K