SIESTA Static (Subskill)
Scope
This skill prepares static tasks only.
It should generate:
- SIESTA input (for example
.fdf) - pseudopotential mapping summary
- output/restart naming policy
It should not submit or execute jobs.
Must provide
- structure input
- XC functional choice
- basis quality policy
- mesh cutoff and SCF convergence policy
- k-point policy for periodic systems
Usually should be explicit
- charge/spin setup
- mixing/iteration controls
- electronic temperature/smearing policy when relevant
Expected output
- static-task input layout
- settings summary and assumptions
- unresolved choices for confirmation
- handoff note to
dpdisp-submitif execution is requested