Defect analysis
Theme-level skill for defect DFT analysis, including formation energies and structural distortion.
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Use when the task is to analyze defect-related DFT results, including neutral defect formation energies, automatic defect-type inference, multi-species chemical-potential terms, stoichiometric changes, abundance estimates, candidate ranking, and compact markdown reports from pristine and defect calculations. Supports VASP, QE, and ABINIT-style inputs.
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Defect Analysis
Use this skill for defect-focused post-processing rather than generic workflow setup.
When to use
- estimate a neutral defect formation energy from pristine and defect calculations
- infer whether the defect looks vacancy-, interstitial-, substitutional-, or complex-like
- apply multi-species chemical-potential terms for substitutional or complex defects
- summarize how stoichiometry changes between pristine and defect cells
- quantify structural or volume change caused by a defect
- estimate compact abundance metrics under a temperature and site-density assumption
- analyze how abundance changes across a temperature window
- rank multiple defect candidates in balanced, abundant, substitutional, or strain-sensitive modes
- write a compact defect-analysis report from finished calculations
Supported backends:
- VASP-like directories with
OUTCARandPOSCAR - QE-like directories with
.outand structural input blocks - ABINIT-like directories with
.aboand.abi
Use the bundled helpers
scripts/analyze_defect_formation.pyEstimate a neutral defect formation energy, infer the defect type, and optionally estimate abundance metrics.scripts/analyze_defect_structure.pyCompare pristine and defect structures and summarize size, stoichiometry, and inferred defect type.scripts/analyze_defect_sensitivity.pySweep a temperature window and summarize abundance sensitivity.scripts/compare_defect_candidates.pyRank multiple defect candidates with balanced, abundant, substitutional, or strain-sensitive heuristics.scripts/export_defect_report.pyExport a markdown defect-analysis report.
Guardrails
- Do not treat a neutral formation-energy estimate as a full charged-defect treatment.
- State the chemical potential convention explicitly.
- Distinguish raw energetic extraction from final physical interpretation.