Relax

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.

gabrielmoreira Updated 17 repo stars

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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

gabrielmoreira/agent-skills-mirror/tree/main/mirrors/repos/jinzhezenggroup@computational-chemistry-agent-skills/quantum-chemistry/dft-cp2k/relax commit 83ea6b942e

Frequently asked questions

npx skillmds@latest add gabrielmoreira/relax