CP2K Open Source Molecular Dynamics

This page is read only. You can view the source, but not change it. Ask your administrator if you think this is wrong.

====== Computational Methods in Crystallography (2025) ======

This set of exercises was prepared for the CP2K part of the [[https://www.cecam.org/workshop-details/computational-methods-in-crystallography-1456|Computational Methods in Crystallography]] workshop held on 9th September 2025 at CECAM-HQ-EPFL, Lausanne.

The recording of the talk is available [[https://www.youtube.com/watch?v=yg4fodba7vY|here]], and the corresponding slides can be found [[https://github.com/JWilhelm/CP2K_Computational_Methods_in_Crystallography/blob/main/Presentation_CP2K.pdf|here]].

The example input and output files can be found [[https://github.com/JWilhelm/CP2K_Computational_Methods_in_Crystallography|here]]. The calculations were performed with CP2K version 2025.1.

===== Exercises =====

  * [[exercises:2025_cp2k_crystallography:ex1|Exercise 1: Electronic energy of the L-alanine crystal]]
  * [[exercises:2025_cp2k_crystallography:ex2|Exercise 2: Geometry optimization of L-alanine crystal]]
  * [[exercises:2025_cp2k_crystallography:ex3|Exercise 3: Electronic band structure of monolayer MoS2 ]]
  * [[exercises:2025_cp2k_crystallography:ex4|Exercise 4: Molecular dynamics of water]]