# Band

> 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.

- Skill: `gabrielmoreira/band` (Agent Skill)
- Install (CLI): `npx skillmds@latest add gabrielmoreira/band`
- Raw SKILL.md: https://api.skillmd.com/api/skills/gabrielmoreira/band/raw
- Safety review: pending (external: skill-scanner PASS, skillspector PASS)
- Works with: Claude Code, Claude.ai, OpenAI Codex
- Category: AI & ML
- License: LGPL-3.0-or-later
- Author: gabrielmoreira (https://skillmd.com/u/gabrielmoreira)
- Updated: 2026-09-09
- Page: https://skillmd.com/skills/gabrielmoreira/band

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# 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