This set of exercises was prepared for the CP2K part of the Computational Methods in Crystallography workshop held on 9th September 2025 at CECAM-HQ-EPFL, Lausanne.

The recording of the talk is available here, and the corresponding slides can be found here.

The example input and output files can be found here. The calculations were performed with CP2K version 2025.1.

• Exercise 1: Electronic energy of the L-alanine crystal
• Exercise 2: Geometry optimization of L-alanine crystal
• Exercise 3: Electronic band structure of monolayer MoS2
• Exercise 4: Molecular dynamics of water