v0.1.0 to v0.1.0

---

name: band

description: Prepare GPAW band-structure workflow scripts from existing ground-state context and user-specified k-path settings. Use when the user requests electronic band-structure calculations with explicit prerequisite checks and path-definition handling.

compatibility: Requires prerequisite ground-state context and runnable GPAW+ASE Python environment.

catalog-hidden: true

metadata:

author: qqgu

version: 0.1.0

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

---

# GPAW Band Preparation (Subskill)

## Scope

This skill prepares band-structure-stage tasks only.

It should:

- verify prerequisite ground-state context

- generate or validate high-symmetry k-path settings

- prepare stage-appropriate script/settings

- report assumptions and unresolved choices

It should not submit or execute jobs.

## Prerequisites

Require explicit prior converged ground-state context and a clear path convention.

If prerequisites are missing, stop and ask for them.

## Must provide

- source ground-state context path

- k-path convention or explicit path

- points-per-segment / resolution policy

- band intent and output expectations

## Usually should be explicit

- symmetry/path generator source

- spin/channel projection expectations

- plotting/export format expectations

## Expected output

1. band-stage script/input updates

1. k-path summary

1. prerequisite check summary

1. settings summary and assumptions

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