Wannier90 Workflows

Never silently invent:

• a projection set for a chemistry-sensitive system without explaining the assumption
• disentanglement windows for an unknown entangled manifold
• whether spinors, SOC, or symmetry-reduced assumptions are appropriate
• whether the parent DFT calculation produced the right interface files

Workflow

1. Classify the request

• Setup: draft or edit a .win file and parent-stage checklist.
• Review: inspect .win, .wout, and interface files and summarize readiness or failure.
• Recovery: explain why localization or disentanglement failed and what to change first.

2. Gather the minimum viable context

Before recommending projections or windows, establish:

• parent code and whether .amn, .mmn, .eig, or a compatible interface already exist
• orbital character of the target bands
• isolated vs entangled manifold
• spinless vs spinor treatment
• whether the result feeds only interpolation, or a downstream tool such as WannierTools

3. Use the bundled helpers

• scripts/make_wannier90_inputs.py Create a conservative .win.template and workflow checklist.
• scripts/check_wannier90_project.py Check a Wannier90 working directory for missing interface files and obvious template issues.
• scripts/summarize_wannier90_run.py Summarize a .wout file or working directory using auditable heuristics.
• scripts/recommend_wannier90_recovery.py Turn incomplete or non-converged Wannier90 runs into concrete recovery guidance.
• scripts/export_status_report.py Export a shareable markdown status report from a Wannier90 working directory.
• scripts/export_input_suggestions.py Export conservative Wannier90 input suggestion snippets based on detected recovery patterns.

4. Load focused references only when needed

• core Wannier90 guidance: references/wannier90.md
• projection and window design: references/projection-design.md
• failure handling: references/failure-modes.md

5. Deliver an auditable answer

Whenever you recommend a projection or window change, include:

• the parent-code assumption
• the target orbital manifold you are modeling
• unresolved choices the user still needs to confirm
• which files must exist before running the next stage

Guardrails

• A good Wannier90 workflow starts with a good parent DFT stage; do not hide a poor handoff behind .win edits.
• If the user requests a disentangled manifold, explain that projection choice and window choice interact.
• If downstream topology or surface-state analysis is intended, insist on a clean, physically sensible low-energy model first.

Quality bar

• Prefer explicit assumptions over vague advice.
• Distinguish interface-file issues from physics-model issues.
• If the current directory lacks the required parent files, say so plainly.