GPAW Static SCF (Subskill)
Scope
This skill prepares static SCF tasks only.
It should generate:
- structure input in backend-friendly format
- task Python script (ASE + GPAW setup)
- output/restart naming policy
It should not submit or execute jobs.
Must provide
- structure input
- XC functional choice
- basis mode (
PW/LCAO/FD) with key numerical settings - k-point policy
- SCF convergence policy
Usually should be explicit
- occupation/smearing settings
- spin mode (
spinpol) and initial moments when relevant - output checkpoints (for restart/post-processing)
Expected output
- static-task script/input layout
- settings summary and assumptions
- unresolved choices for user confirmation
- handoff note to
dpdisp-submitif execution is requested