static

name	static
description	Prepare CP2K single-point (static) task inputs from a user-provided structure and essential DFT settings. Use when the user needs total-energy/electronic SCF evaluation with explicit CP2K basis/potential and SCF controls.
compatibility	Requires a user-provided structure, suitable CP2K basis/potential files, and runnable CP2K environment.
license	MIT
catalog-hidden	true
metadata	{"author":"qqgu","version":"0.1.0","repository":"https://github.com/cp2k/cp2k"}

CP2K Static (Subskill)

Scope

This skill prepares static tasks only.

It should generate:

• CP2K input (.inp) for static SCF
• basis/potential mapping summary
• output/restart naming policy

It should not submit or execute jobs.

Must provide

• structure input
• XC functional choice
• basis/potential set choice
• SCF convergence policy
• k-point or periodicity policy when relevant

Usually should be explicit

• charge/spin setup
• cutoff/rel_cutoff/mgrid policy
• smearing/occupation policy for metallic systems

Expected output

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