[Wannier] Question on localization of WF

[Mostofi, Arash]

Dear Eleni
Usually, in the case where there is no spin-orbit coupling term in the Hamiltonian, I would expect the MLWFs to be more real than that with maximum Im/Re ratios of more like 1e-5. From what you say, I suspect that you might need to work on localising better MLWFs for your system.
Best wishes,
Arash

—
Arash Mostofi — www.mostofigroup.org<http://www.mostofigroup.org>
Director, CDT in Theory & Simulation of Materials
Imperial College London

On 24 Jan 2018, at 18:11, elchatz at auth.gr<mailto:elchatz at auth.gr> wrote:

Hello all,

I would like some clarification on the localization of WFs.

I have calculated bulk transport using Wannier90, however, the Im/Re ratio of the WFs is on the order of 1e-2 to 1e-3. How can I know if the conductance results are "accurate"?

Would it suffice for the WFs spread to be smaller than the volume of the unit cell?



--
Dr. Eleni Chatzikyriakou
Computational Physics lab
Aristotle University of Thessaloniki
elchatz at auth.gr<mailto:elchatz at auth.gr> - tel:+30 2310 998109

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