| name | relax |
| description | 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. |
| compatibility | Requires a user-provided structure and runnable GPAW+ASE Python environment. |
| catalog-hidden | true |
| license | LGPL-3.0-or-later |
| metadata | {"author":"qqgu","version":"0.1.0","repository":"https://gitlab.com/gpaw/gpaw"} |
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
- relaxation-task script/input layout
- explicit relaxation-policy rationale
- settings summary and assumptions
- unresolved choices for user confirmation
- handoff note to
dpdisp-submit if execution is requested
