{
  "abstract": "Constructing the frozen manifold for entangled bands requires balancing exact reproduction of the target bands with sufficient variational freedom to build a well-localized subspace from the broader Bloch pool. We present a workflow that systematically determines the energy ceiling for a target number of selected Wannier projections, freezing every Bloch state below this threshold across the sampled k-mesh. By measuring projectability, the spectral weight of each Bloch state projected onto the target localized basis, the workflow detects missing conduction channels and quantifies discrepancies between orbital character and energy-based freezing. In comparisons where we controlled the extent of the energy ceiling, freezing all sub-ceiling states is generally favored over projectability-based frozen states. Of the seven materials we tested, freezing all sub-ceiling states lowers the band error on four from between 11 meV and 1.2 eV to 18 meV or less, and matches the projectability-based choice to within about 2 meV on the remaining three. In each of the four, projectability-based frozen states give the lower spread, showing that spread alone cannot identify the better model. With the frozen states held fixed, the workflow minimizes the gauge-invariant spread, constructs the gauge from density-matrix columns on atomic orbitals, and passes an isolated set of bands to Wannier90 for localization. The workflow is implemented in two programs for seamless high-throughput Wannierization with WIEN2k (wien2wannier) and CRYSTAL (LCAO2Wannier). Using a single set of calibrated defaults, the CRYSTAL implementation with analytic overlaps produces models that reproduce the reference bands of five cells, from bulk h-BN in a joint valence-and-conduction model to a magnetic framework with 1424 orbitals. The WIEN2k implementation produces eight such models from seven calculations.",
  "abstract_shown": true,
  "affiliations": [],
  "article_type": null,
  "arxiv": "2610.27411",
  "author_total": 2,
  "authors": [
    {
      "name": "William P. Comaskey"
    },
    {
      "name": "Jose L. Mendoza-Cortes"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/0wrxnh7par4b6.bib",
  "cited_by": 0,
  "doi": "10.48550/arxiv.2610.27411",
  "fulltext_url": null,
  "id": "0wrxnh7par4b6",
  "issns": [],
  "landing_url": "https://arxiv.org/abs/2610.27411",
  "language": null,
  "licence": "CC-BY-4.0",
  "licence_label": "CC BY 4.0",
  "licence_source": "article",
  "licence_url": "http://creativecommons.org/licenses/by/4.0/",
  "metadata_licence": "CC0-1.0",
  "native_subjects": [
    [
      "arxiv",
      "cond-mat.mtrl-sci"
    ],
    [
      "arxiv",
      "cond-mat.other"
    ],
    [
      "arxiv",
      "physics.comp-ph"
    ],
    [
      "openalex",
      "3107|Advanced Chemical Physics Studies"
    ]
  ],
  "openalex": "W7223103443",
  "pdf_url": "https://arxiv.org/pdf/2610.27411",
  "pmcid": null,
  "pmid": null,
  "published": "2026-10-20",
  "publisher": null,
  "ris": "https://research.draconitic.com/paper/0wrxnh7par4b6.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:34:04Z",
      "native_id": "2610.27411",
      "source": "arxiv",
      "url": "https://arxiv.org/abs/2610.27411"
    }
  ],
  "subjects": [
    {
      "field": "physics",
      "origin": "arxiv:physics.comp-ph",
      "subfield": "computational"
    },
    {
      "field": "physics",
      "origin": "arxiv:cond-mat.mtrl-sci",
      "subfield": "condensed-matter"
    }
  ],
  "title": "Fully Automated Wannier Disentanglement via Projectability Selection in Gaussian and Augmented Plane-Wave Frameworks",
  "title_text": "Fully Automated Wannier Disentanglement via Projectability Selection in Gaussian and Augmented Plane-Wave Frameworks",
  "type": "preprint",
  "updated_at": "2026-10-30T12:34:04Z",
  "url": "https://research.draconitic.com/paper/0wrxnh7par4b6",
  "venue": "arXiv",
  "versions": []
}