Defect And Dopant Screening

1. Use group IDs as the defect ledger

• enumerate_unique_sites is the bridge between a clean bulk reference and a reproducible defect screen.
• Keep the emitted group_id mapping with the generated candidates.

2. Generate only primitive defect candidates

• create_vacancy and substitute_species operate on one explicit site or one representative site per group.
• insert_interstitial_at_coords only inserts at user-provided coordinates; it does not search candidate interstitial sites for you.

3. Add cell size deliberately

• Use supercell when interaction range or concentration control requires it.
• Do not pretend the primitive candidate generator already solved finite-size effects.

4. Run one screening stage

• Prepare and dispatch the retained candidate set under one method contract.
• Use analyze_vasp_results to separate geometry/execution failure from physically interesting candidates.

Method-critical defaults

• Do not report formation energies, charge corrections, or chemical-potential conclusions from this skill alone.
• Keep the bulk reference, defect supercell size, spin treatment, and DFT+U policy explicit in the screening summary.
• If interstitial coordinates are heuristic, say so explicitly.

Output Contract

Return:

• unique-site JSON path
• generated candidate root
• any supercell expansion path
• VASP analysis summary path

References

• This skill builds candidate structures; deeper charged-defect methodology should be treated as a separate workflow.