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Dear Eleni
<div class="">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.</div>
<div class="">Best wishes,</div>
<div class="">Arash</div>
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Arash Mostofi — <a href="http://www.mostofigroup.org" class="">www.mostofigroup.org</a></div>
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Director, CDT in Theory & Simulation of Materials</div>
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Imperial College London</div>
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<blockquote type="cite" class="">
<div class="">On 24 Jan 2018, at 18:11, <a href="mailto:elchatz@auth.gr" class="">
elchatz@auth.gr</a> wrote:</div>
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<div class="">
<div class="">Hello all,<br class="">
<br class="">
I would like some clarification on the localization of WFs.<br class="">
<br class="">
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"?<br class="">
<br class="">
Would it suffice for the WFs spread to be smaller than the volume of the unit cell?<br class="">
<br class="">
<br class="">
<br class="">
-- <br class="">
Dr. Eleni Chatzikyriakou<br class="">
Computational Physics lab<br class="">
Aristotle University of Thessaloniki<br class="">
<a href="mailto:elchatz@auth.gr" class="">elchatz@auth.gr</a> - <a href="tel:+30" class="">
tel:+30</a> 2310 998109<br class="">
<br class="">
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