gabrielmoreira 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
- band-stage script/input updates
- k-path summary
- prerequisite check summary
- settings summary and assumptions
- handoff note to
dpdisp-submitif execution is requested