relax

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

1. relaxation-task input layout
2. explicit relaxation-policy rationale
3. settings summary and assumptions
4. unresolved choices for confirmation
5. handoff note to dpdisp-submit if execution is requested