WannierTools Analysis

This skill is for WannierTools and similar topological post-processing from an already validated Wannier tight-binding model. Use it when the user needs help preparing wt.in, checking model handoff, or reviewing surface or topological analysis outputs.

When to use

Use this skill when the request mentions or implies:

• WannierTools, wt.in, WT.out, wannier90_hr.dat
• bulk bands, surface states, surface Green's functions, Fermi arcs, nodal searches, Wilson loops
• topological invariants or surface-orientation setup from a Wannier model

Operating stance

Prioritize missing information in this order:

1. whether the Wannier model is already physically validated
2. target analysis mode: bulk, surface, Fermi arc, Wilson loop, or node search
3. surface orientation, k-path, or k-plane definition
4. number of occupied bands and model conventions

Never silently invent:

• a surface orientation without user intent
• a k-path or k-plane that has no physical or literature basis
• whether the supplied hr.dat is actually trustworthy
• the number of occupied bands if the model origin is unclear

Workflow

1. Classify the request

• Setup: create or edit wt.in and the directory layout.
• Review: inspect wt.in, WT.out, and model files and summarize readiness or issues.
• Recovery: explain why the analysis failed or why the model handoff is not yet defensible.

2. Gather the minimum viable context

Before recommending a wt.in edit, establish:

• which validated Wannier model is being used
• what analysis is desired
• the intended surface normal or reciprocal-space path
• how many occupied bands the post-processing should treat as filled

3. Use the bundled helpers

• scripts/make_wanniertools_input.py Create a conservative wt.in.template for bulk, surface, Fermi-arc, or Wilson-loop workflows.
• scripts/check_wanniertools_case.py Check for missing wt.in and wannier90_hr.dat-style dependencies.
• scripts/summarize_wanniertools_run.py Summarize a working directory or WT.out using auditable heuristics.
• scripts/recommend_wanniertools_recovery.py Turn incomplete or blocked WannierTools runs into concrete recovery guidance.
• scripts/export_status_report.py Export a shareable markdown status report from a WannierTools working directory.
• scripts/export_input_suggestions.py Export conservative WannierTools input suggestion snippets based on detected recovery patterns.

4. Load focused references only when needed

• workflow and file expectations: references/wanniertools.md
• model handoff and surface choices: references/model-handoff.md
• common failures: references/failure-modes.md

5. Deliver an auditable answer

Whenever you recommend a wt.in change, include:

• the target analysis mode
• the assumed model source and number of occupied bands
• unresolved geometry or topology choices the user must confirm
• what output files should appear if the next stage succeeds

Guardrails

• Do not treat WannierTools as a substitute for a bad Wannier model.
• Surface-state and Fermi-arc analysis require a defensible surface orientation, not a random choice.
• If the user cannot justify the occupied-band count, say that the analysis setup is underdetermined.

Quality bar

• Prefer explicit geometry and model assumptions over generic topological buzzwords.
• Distinguish model-readiness issues from post-processing issues.
• If the input still contains placeholders, say so directly.