DFTB+ Relax (Subskill)
Scope
This skill prepares relaxation tasks only.
It should generate:
- geometry input
- relaxation-capable
dftb_in.hsd - explicit optimizer/convergence controls
It should not submit or execute jobs.
Relax intent is mandatory
Before preparing inputs, classify intent:
- ion-only relaxation
- cell+ion relaxation
- constrained relaxation (e.g., slab constraints)
If intent is ambiguous, ask for clarification.
Must provide
- structure input
- SK parameter set choice
- optimizer settings and convergence target
- SCC and k-point policies
Usually should be explicit
- stress/cell update policy
- fixed-atom/layer constraints
- charge/spin initialization when relevant
Expected output
- relaxation-task input/script layout
- explicit relaxation-policy rationale
- settings summary and assumptions
- unresolved choices for confirmation
- handoff note to
dpdisp-submitif execution is requested