v0.1.0 to v0.1.0

1 added, 1 removed. Audit A to A.

---

name: static

description: Prepare GPAW static SCF task inputs/scripts from a user-provided structure and essential DFT settings. Use when the user needs single-point total-energy/electronic calculations with explicit GPAW calculator settings and reproducible run script layout.

compatibility: Requires a user-provided structure and runnable GPAW+ASE Python environment.

- license: MIT

catalog-hidden: true

+ license: LGPL-3.0-or-later

metadata:

author: qqgu

version: 0.1.0

repository: https://gitlab.com/gpaw/gpaw

---

# GPAW Static SCF (Subskill)

## Scope

This skill prepares static SCF tasks only.

It should generate:

- structure input in backend-friendly format

- task Python script (ASE + GPAW setup)

- output/restart naming policy

It should not submit or execute jobs.

## Must provide

- structure input

- XC functional choice

- basis mode (`PW`/`LCAO`/`FD`) with key numerical settings

- k-point policy

- SCF convergence policy

## Usually should be explicit

- occupation/smearing settings

- spin mode (`spinpol`) and initial moments when relevant

- output checkpoints (for restart/post-processing)

## Expected output

1. static-task script/input layout

1. settings summary and assumptions

1. unresolved choices for user confirmation

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