GPAW DOS Preparation (Subskill)
Scope
This skill prepares DOS-stage tasks only.
It should:
- verify prerequisite ground-state context
- prepare DOS script/settings
- report assumptions and unresolved choices
It should not submit or execute jobs.
Prerequisites
Require explicit prior converged ground-state context (restart/checkpoint and compatible settings).
If prerequisites are missing, stop and ask for them.
Must provide
- source ground-state context path
- DOS intent (
totalorprojected) - energy-window / broadening policy
- k-point/density policy for DOS stage
Usually should be explicit
- projection channel choices
- smearing/broadening parameters
- output grid resolution
Expected output
- DOS-stage script/input updates
- prerequisite check summary
- settings summary and assumptions
- handoff note to
dpdisp-submitif execution is requested