Skip to content

CP2K

Build a six-lesson Quickstep/PBE workflow with Gaussian and plane waves and GTH potentials: first isolated water, controlled convergence, optimized geometry and short molecular dynamics. Original templates are unexecuted; no numerical energies, timings or optimized structures are asserted. Most keyword references use CP2K 2025.2; consult the manual matching your executable.

Learning path

  1. Environment, GPW and the input tree — Choose a consistent executable/data environment and understand input nesting.
  2. Complete isolated-water calculation — Read energy and force evidence for a defined nonperiodic molecule.
  3. SCF, grids and basis: separate tests — Build an observable-specific error budget and cross-check grid controls.
  4. Geometry optimization and boundary conditions — Verify forces independently and distinguish molecules, crystals and slabs.
  5. Short MD with honest diagnostics — Compare integration and ensemble diagnostics without overstating a tiny trajectory.
  6. Analysis, restarts and HPC — Audit saved state, units and parallel performance with defensible evidence.

No commercial software is required. Keep executable and data-file provenance, units and boundary conditions explicit. Every proposed parameter needs validation for the actual system; a tiny teaching trajectory is not evidence of bulk statistical behavior.