https://www.cp2k.org/ 2026-05-01T08:50:15+00:00 https://www.cp2k.org/ https://www.cp2k.org/_media/wiki:logo.png text/html 2025-09-26T13:06:30+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/exercises:2025_cp2k_crystallography:ex1?rev=1758891990&do=diff Exercise 1: Electronic energy of the L-alanine crystal Most parts of this exercise are adapted from the cubic Si example on the CP2K “How to” website: How to Calculate Energy and Forces As a first step, we perform a static self-consistent Kohn–Sham density functional theory ($a$$b$$c$$X$$Y$$Z$$X$$Y$$Z$$\vec{r}$$n$ text/html 2025-09-24T09:26:41+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/exercises:2025_cp2k_crystallography:ex2?rev=1758706001&do=diff Exercise 2: Geometry optimization of the L-alanine crystal To perform a geometry optimisation, we need to add a third main section to the input file. MOTION: contains all information related to structural changes during a calculation, such as geometry optimisation, cell optimisation, or molecular dynamics. text/html 2025-09-26T11:25:29+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/exercises:2025_cp2k_crystallography:ex3?rev=1758885929&do=diff Exercise 3: Electronic band structure of monolayer MoS$_\text{2}$ The electronic band structure gives the relation between crystal momentum $\mathbf{k}$, band index $n$ and the energy $\varepsilon_{n \mathbf{k}}$ of an electron in a crystal, according to Bloch's theorem. The electronic band structure can be computed using $$ \left( -\frac{\nabla^2}{2m} + v_\text{ext}(\mathbf{r}) + v_\text{Hartree}(\mathbf{r}) + v_\text{xc}(\mathbf{r}) \right) \psi_{n\mathbf{k}}(\mathbf{r}) = \varepsilon_{n\mat… text/html 2025-09-24T09:45:58+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/exercises:2025_cp2k_crystallography:ex4?rev=1758707158&do=diff Exercise 4: Molecular dynamics of water In this exercise we perform a short ab initio molecular dynamics (AIMD) simulation of bulk liquid water and then switch to a semiempirical model (xTB) to reduce the computational cost. The input water_dft.inp and coordinate file text/html 2025-09-25T15:23:51+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/exercises:2025_cp2k_crystallography:index?rev=1758813831&do=diff Computational Methods in Crystallography (2025) 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