Wannier90 Analysis

Use when the task is to analyze completed or incomplete Wannier90 outputs, including spread summaries, convergence interpretation, comparing multiple Wannier models, and summarizing .wout results.

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Wannier90 Analysis

Use this skill for post-run Wannier90 result analysis rather than workflow setup.

When to use

  • analyze a completed or incomplete Wannier90 run
  • compare spreads across multiple Wannier90 directories
  • summarize convergence from .wout
  • write a compact report from existing Wannier90 results

Use the bundled helpers

  • scripts/analyze_wannier90_result.py Summarize a single Wannier90 result directory.
  • scripts/compare_wannier90_results.py Compare multiple Wannier90 result directories by spread and status.

Guardrails

  • Do not treat unconverged localization as a trustworthy final model.
  • Distinguish spread extraction from the physical quality of the low-energy model.

chatmaterials/wannier90-analysis/tree/main/ commit de5ab8628e

Frequently asked questions

npx skillmds@latest add chatmaterials/wannier90-analysis