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.

• 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