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 <ankitvls...@gmail.com<mailto:ankitvls...@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 <ankitvls...@gmail.com<mailto:ankitvls...@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 _______________________________________________ Wannier mailing list Wannier@lists.quantum-espresso.org<mailto:Wannier@lists.quantum-espresso.org> https://lists.quantum-espresso.org/mailman/listinfo/wannier
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