| name | relax |
| description | Prepare CP2K geometry-relaxation task inputs from a user-provided structure and optimization settings. Use when the user needs ion-only or cell-coupled optimization with explicit optimizer and convergence controls. |
| compatibility | Requires a user-provided structure, suitable CP2K basis/potential files, and runnable CP2K environment. |
| license | GPL-3.0-only |
| catalog-hidden | true |
| metadata | {"author":"qqgu","version":"0.1.0","repository":"https://github.com/cp2k/cp2k"} |
CP2K Relax (Subskill)
Scope
This skill prepares relaxation tasks only.
It should generate:
- relaxation-capable CP2K input
- optimizer and convergence controls
- constraint policy when relevant
It should not submit or execute jobs.
Relax intent is mandatory
Before preparing inputs, classify intent:
- ion-only relaxation
- cell+ion relaxation
- constrained relaxation (for example slab constraints)
If intent is ambiguous, ask for clarification.
Must provide
- structure input
- basis/potential set choice
- optimizer and convergence thresholds
- stress/cell relaxation policy when applicable
Usually should be explicit
- fixed atom/layer constraints
- charge/spin setup
- cutoff/grid and SCF policy
Expected output
- relaxation-task input layout
- explicit relaxation-policy rationale
- settings summary and assumptions
- unresolved choices for confirmation
- handoff note to
dpdisp-submit if execution is requested
