jinzhezenggroup/computational-chemistry-agent-skills/band

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
2. k-path summary
3. prerequisite check summary
4. settings summary and assumptions
5. handoff note to dpdisp-submit if execution is requested