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PreprintCC BY 4.0arXiv

Calculation of DFT Spin-Orbit Spillage with Quantum ESPRESSO

  • Duy Quan Nguyen
  • Paul C. H. Li
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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.

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Cite

BibTeXRIS
BibTeX
@misc{nguyen2026calculation,
  title = {{Calculation of DFT Spin-Orbit Spillage with Quantum ESPRESSO}},
  author = {Duy Quan Nguyen and Paul C. H. Li},
  howpublished = {arXiv},
  year = {2026},
  month = sep,
  doi = {10.48550/arxiv.2609.04517},
  eprint = {2609.04517},
  archivePrefix = {arXiv},
  url = {https://arxiv.org/abs/2609.04517},
  note = {CC BY 4.0},
}
RIS
TY  - UNPB
TI  - Calculation of DFT Spin-Orbit Spillage with Quantum ESPRESSO
AU  - Duy Quan Nguyen
AU  - Paul C. H. Li
PY  - 2026
DA  - 2026/09/03
PB  - arXiv
DO  - 10.48550/arxiv.2609.04517
UR  - https://arxiv.org/abs/2609.04517
AB  - 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.
ER  -