ASE NEB Workflow (Subskill)
Scope
This subskill prepares NEB workflow tasks only.
It should generate:
- NEB workflow script with image setup
- optimizer/spring/convergence settings
- output policy for path and barriers
Must provide
- initial and final structures
- selected backend adapter
- number of images
- optimizer and convergence policy
Usually should be explicit
- interpolation policy
- climbing-image setting
- spring-constant policy
Expected output
- NEB workflow script/layout
- image/convergence summary
- assumptions and unresolved choices
- handoff note to
dpdisp-submitif execution is requested