CP2K Static (Subskill)
Scope
This skill prepares static tasks only.
It should generate:
- CP2K input (
.inp) for static SCF - basis/potential mapping summary
- output/restart naming policy
It should not submit or execute jobs.
Must provide
- structure input
- XC functional choice
- basis/potential set choice
- SCF convergence policy
- k-point or periodicity policy when relevant
Usually should be explicit
- charge/spin setup
- cutoff/rel_cutoff/mgrid policy
- smearing/occupation policy for metallic systems
Expected output
- static-task input layout
- settings summary and assumptions
- unresolved choices for confirmation
- handoff note to
dpdisp-submitif execution is requested