jinzhezenggroup/computational-chemistry-agent-skills/relax

SIESTA Relax (Subskill)

Scope

This skill prepares relaxation tasks only.

It should generate:

• relaxation-capable SIESTA input
• force/stress 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/pseudopotential set choice
• optimization and convergence thresholds
• stress/cell relaxation policy when applicable

Usually should be explicit

• fixed atom/layer constraints
• charge/spin setup
• mesh/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