{
  "abstract": "This work describes the calculation of spin-orbit spillage from a crystal structure. Spin-orbit spillage provides a measure of the likelihood that a material has topological character. The spillage also provides the reference quantity for the machine-learning classifier of Choudhary et al., which predicts whether the spillage exceeds a specified threshold rather than the calculation of its numerical value directly. The complete computation workflow was applied to the insulating compound BaMg2Bi2, yielding a spillage of 2.094 compared with the published VASP spillage of 2.075, corresponding to a difference of 0.9%. The calculation is described in terms of two Quantum ESPRESSO (QE) calculations of spillage performed with and without spin-orbit coupling, the role of relativistic pseudopotentials, and the subsequent wavefunction-overlap analysis. The limitations of the same calculation procedure for semimetals are also examined.",
  "abstract_shown": true,
  "affiliations": [],
  "article_type": null,
  "arxiv": "2609.04517",
  "author_total": 2,
  "authors": [
    {
      "name": "Duy Quan Nguyen"
    },
    {
      "name": "Paul C. H. Li"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/e5xanj0czkn91.bib",
  "cited_by": 0,
  "doi": "10.48550/arxiv.2609.04517",
  "fulltext_url": null,
  "id": "e5xanj0czkn91",
  "issns": [],
  "landing_url": "https://arxiv.org/abs/2609.04517",
  "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",
      "quant-ph"
    ],
    [
      "openalex",
      "3107|Topological Materials and Phenomena"
    ]
  ],
  "openalex": "W7211909175",
  "pdf_url": "https://arxiv.org/pdf/2609.04517",
  "pmcid": null,
  "pmid": null,
  "published": "2026-09-03",
  "publisher": null,
  "ris": "https://research.draconitic.com/paper/e5xanj0czkn91.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:19:14Z",
      "native_id": "2609.04517",
      "source": "arxiv",
      "url": "https://arxiv.org/abs/2609.04517"
    }
  ],
  "subjects": [
    {
      "field": "physics",
      "origin": "arxiv:cond-mat.mtrl-sci",
      "subfield": "condensed-matter"
    },
    {
      "field": "physics",
      "origin": "arxiv:quant-ph",
      "subfield": "quantum"
    }
  ],
  "title": "Calculation of DFT Spin-Orbit Spillage with Quantum ESPRESSO",
  "title_text": "Calculation of DFT Spin-Orbit Spillage with Quantum ESPRESSO",
  "type": "preprint",
  "updated_at": "2026-10-30T12:19:14Z",
  "url": "https://research.draconitic.com/paper/e5xanj0czkn91",
  "venue": "arXiv",
  "versions": []
}