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 OUTCAR and POSCAR
• QE-like directories with .out and structural input blocks
• ABINIT-like directories with .abo and .abi

Use the bundled helpers

• scripts/analyze_defect_formation.py

Estimate a neutral defect formation energy, infer the defect type, and optionally estimate abundance metrics.

• scripts/analyze_defect_structure.py

Compare pristine and defect structures and summarize size, stoichiometry, and inferred defect type.

• scripts/analyze_defect_sensitivity.py

Sweep a temperature window and summarize abundance sensitivity.

• scripts/compare_defect_candidates.py

Rank multiple defect candidates with balanced, abundant, substitutional, or strain-sensitive heuristics.

• scripts/export_defect_report.py

Export 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.