Relax

Prepare ABINIT geometry-relaxation task inputs from a user-provided structure and optimization settings. Use when the user needs ion-only or cell-coupled structural optimization with explicit force/stress convergence controls.

jinzhezenggroup Updated

File contents

ABINIT Relax (Subskill)

Scope

This skill prepares relaxation tasks only.

It should generate:

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

Usually should be explicit

  • fixed atom/layer constraints
  • charge/spin setup
  • cutoff/k-point/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

jinzhezenggroup/computational-chemistry-agent-skills/tree/main/quantum-chemistry/dft-abinit/relax commit e52066320d

Frequently asked questions

npx skillmds@latest add jinzhezenggroup/relax-4