Fully Automated Wannier Disentanglement via Projectability Selection in Gaussian and Augmented Plane-Wave Frameworks
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.
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BibTeX
@misc{comaskey2026fully,
title = {{Fully Automated Wannier Disentanglement via Projectability Selection in Gaussian and Augmented Plane-Wave Frameworks}},
author = {William P. Comaskey and Jose L. Mendoza-Cortes},
howpublished = {arXiv},
year = {2026},
month = oct,
doi = {10.48550/arxiv.2610.27411},
eprint = {2610.27411},
archivePrefix = {arXiv},
url = {https://arxiv.org/abs/2610.27411},
note = {CC BY 4.0},
}
RIS
TY - UNPB
TI - Fully Automated Wannier Disentanglement via Projectability Selection in Gaussian and Augmented Plane-Wave Frameworks
AU - William P. Comaskey
AU - Jose L. Mendoza-Cortes
PY - 2026
DA - 2026/10/20
PB - arXiv
DO - 10.48550/arxiv.2610.27411
UR - https://arxiv.org/abs/2610.27411
AB - 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.
ER -