VASP Static SCF (Subskill)
Scope
This skill prepares static SCF tasks only.
It should generate:
POSCARINCAR- optional
KPOINTS(manual mesh only when requested) - POTCAR mapping/assembly instructions
It should not submit or execute jobs.
Must provide
- structure input
ENCUT- k-point policy (
KSPACINGdefault or explicit mesh) ISMEAR/SIGMA- POTCAR mapping for each element
Usually should be explicit
EDIFFNELMPRECLREALISPIN/MAGMOMwhen relevantIVDWwhen relevant
K-point policy
- default:
KSPACINGinINCAR - generate
KPOINTSonly when user asks for explicit mesh
Expected output
- task directory with generated input files
- settings summary and assumptions
- unresolved choices for user confirmation
- handoff note to
dpdisp-submitif execution is requested