q734738781/defect-and-dopant-screening

defect-and-dopant-screening

Overview

Use this skill to generate primitive defect/dopant candidates and screen them consistently before any deeper formation-energy analysis.

Quick Start

1. Start from one accepted bulk reference.
2. Enumerate symmetry-inequivalent sites first and keep the group ledger.
3. Build the intended vacancy/substitution/interstitial candidate set.
4. Expand to a supercell only when the defect model actually requires it.
5. Run one standardized VASP screen and summarize with analyze_vasp_results.

Allowed tools

• enumerate_unique_sites
• create_vacancy
• substitute_species
• insert_interstitial_at_coords
• supercell
• vasp_prepare
• vasp_execute_batch
• analyze_vasp_results

Workflow

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.
• If the screening compares total energies, use E0 as the default parsed energy.

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.