ASE Relax Workflow (Subskill)
Scope
This subskill prepares relaxation workflow tasks only.
It should generate:
- optimizer workflow script (
BFGS/FIREetc.) - convergence policy (
fmax, max steps) - constraints and trajectory/log policy
Must provide
- structure input
- selected backend adapter
- optimizer choice
- force threshold and step limits
Usually should be explicit
- fixed-atom/layer constraints
- stress-aware relaxation policy
- restart behavior
Expected output
- relax workflow script/layout
- optimizer/convergence summary
- assumptions and unresolved choices
- handoff note to
dpdisp-submitif execution is requested