v0.1.0 to v0.1.0

---

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

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

1. relaxation-task script/input layout

1. explicit relaxation-policy rationale

1. settings summary and assumptions

1. unresolved choices for user confirmation

1. handoff note to `dpdisp-submit` if execution is requested