DFTB+ Static (Subskill)
Scope
This skill prepares static tasks only.
It should generate:
- geometry input
dftb_in.hsdfor static SCC/non-SCC run- output/restart naming policy
It should not submit or execute jobs.
Must provide
- structure input
- SK parameter set choice
- SCC policy (
SCC/non-SCC) and convergence settings - k-point policy for periodic systems
Usually should be explicit
- charge/spin setup when relevant
- mixer/max-iteration/tolerance settings
- dispersion/third-order corrections when relevant
Expected output
- static-task input/script layout
- settings summary and assumptions
- unresolved choices for confirmation
- handoff note to
dpdisp-submitif execution is requested