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gpaw

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UpdatedMarch 24, 2026 at 04:21

Configure ASE GPAW calculator adapter settings for ASE workflows. Use when ASE workflow tasks require GPAW backend setup including mode, k-point, convergence, and restart policies.

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jinzhezenggroup

jinzhezenggroup/computational-chemistry-agent-skills

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SKILL.md

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name	gpaw
description	Configure ASE GPAW calculator adapter settings for ASE workflows. Use when ASE workflow tasks require GPAW backend setup including mode, k-point, convergence, and restart policies.
compatibility	Requires ASE, GPAW, and a runnable GPAW Python environment.
license	MIT
catalog-hidden	true
metadata	{"author":"qqgu","version":"0.1.0","repository":"https://gitlab.com/ase/ase"}

ASE GPAW Adapter (Subskill)

Scope

This adapter configures GPAW backend parameters for ASE workflows.

It should return calculator configuration, not workflow logic.

Must provide

GPAW mode (PW / LCAO / FD)
XC choice
k-point policy
convergence controls

Usually should be explicit

occupation/smearing policy
spin setup
restart/checkpoint policy

Expected output

calculator configuration payload
backend assumptions and prerequisites
unresolved backend choices

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