Table of Contents
HOWTOs
Installation
Basic Topics
Advanced Topics
Applications / Case Studies
HOWTOs
Most howtos have been moved to
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 Converge the CUTOFF and REL_CUTOFF
How to run QE types of calculations with CP2K and SIRIUS
How to ask a question on Google groups
How to run a DFT+U calculation
Advanced Topics
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 build with profile guided optimization
How to generate STM images from CP2K simulation
How to perform DFT+NEGF transport calculations with CP2K and OMEN
How run with Shifter / Docker
Applications / Case Studies
Example published work using CP2K