[Wannier] Wannier functions on the IBZ

Monteiro Campos de Melo, P.M. (Pedro) p.m.monteirocamposdemelo at uu.nl
Wed Sep 28 10:47:06 CEST 2022


Dear members of the Wannier90 community,

I am working on systems composed of several layers of Bi2Se3 and need to Wannierize the Hamiltonian and wavefunctions. But as the number of layers increases, the number of k-points needed to sample the full Brillouin zone also increases. This has led to some databases reaching several terabytes of space in the disk.

Is there a way to Wannierize the Hamiltonian and wave functions on the irreducible Brillouin zone only and still obtain the same results, specially the tight-binding Hamiltonian?

Kind regards,
Pedro Melo
Chemistry Department
Debye Institute for Nanomaterials Science
Condensed Matter and Interfaces
Utrecht University
PO Box 80.000, 3508 TA Utrecht
The Netherlands
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