GPAW Band Preparation (Subskill)
SkillAI & modelsPrepare 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.
Available today. Use it from your connected AI after setup.
No other account needed.
Connect ahel once, and every AI you use reads what you have installed.
Then ask your AI: use the GPAW Band Preparation (Subskill) skill
What this skill tells your AI
The instructions your AI receives, as published by jinzhezenggroup/computational-chemistry-agent-skills in quantum-chemistry/dft-gpaw/band/SKILL.md and read by ahel’s review.
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
- band-stage script/input updates
- k-path summary
- prerequisite check summary
- settings summary and assumptions
- handoff note to
dpdisp-submitif execution is requested
Signals
- GitHub stars
- 138
- Forks
- 26
- Last commit
- Sep 2026
Advanced
- Catalog kind
- skill
- Gateway key
band- Source
- github.com/jinzhezenggroup/computational-chemistry-agent-skills