[Wannier] Inconsistency between DOS, Quantum conductance and Band structure

[Mostofi, Arash]

Dear Ankit
Taking a quick look at your final WFs, they are not localised (some spreads > 100 A^2) and they are not real (max Im/Re ratio > 1). So you have not achieved a successful Wannierisation and I suspect this is the source of the problem as the quantum transport part relies on having well-localised WFs.
Best wishes,
Arash

—
Professor Arash Mostofi — www.mostofigroup.org<http://www.mostofigroup.org>
Director, Thomas Young Centre @Imperial
Imperial College London



On 27 Jan 2021, at 16:10, Ankit Sirohi <ankitvlsi16 at gmail.com<mailto:ankitvlsi16 at gmail.com>> wrote:

Dear experts,

I was wondering if there is a solution to this issue.

I emailed you a few days back and I am checking in to see if you have an answer to this query.
I appreciate your help.

Thank you for your time in advance.

Ankit Sirohi

On Sun, Jan 24, 2021 at 9:08 PM Ankit Sirohi <ankitvlsi16 at gmail.com<mailto:ankitvlsi16 at gmail.com>> wrote:
Dear Users,

I am calculating DOS and quantum conductance using wannier90 in graphene armchair nanoribbons. But the bandgap in DOS, as well as in quantum conductance, is not matching with the bandgap in interpolated bandstructure.
I am attaching the input, output files as well as the plotted results.

I kindly request the experts to help me in this regard.

Thank You,
Ankit Sirohi.
Research Scholar.
Department of Electrical Engineering
Indian Institute of Technology.
Patna
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