Relax

Prepare GPAW geometry-relaxation task inputs/scripts from a user-provided structure and essential optimization settings. Use when the user needs structure optimization with explicit optimizer and force-convergence policies.

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GPAW Relaxation (Subskill)

Scope

This skill prepares relaxation tasks only.

It should generate:

  • structure input
  • GPAW+ASE optimization script
  • explicit force/step convergence controls

It should not submit or execute jobs.

Relax intent is mandatory

Before producing the script, classify intent:

  • ion-only relaxation
  • cell+ion relaxation (with chosen ASE filter/policy)
  • low-dimensional/slab-oriented constraints

If intent is ambiguous, ask for clarification.

Must provide

  • structure input
  • XC and calculator mode settings
  • optimizer choice (for example BFGS/FIRE)
  • force threshold (fmax)
  • step/trajectory/log policy

Usually should be explicit

  • stress/cell relaxation policy
  • constraints for fixed atoms/layers
  • k-point and smearing settings

Expected output

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

jinzhezenggroup/computational-chemistry-agent-skills/tree/main/quantum-chemistry/dft-gpaw/relax commit 75321ca6ae

Frequently asked questions

npx skillmds@latest add jinzhezenggroup/relax