[DFTB-Plus-User] Band gap of graphene

[SRKC Sharma Yamijala]

Dear DFTB+ community members,

Following the DFTB+ manual and recipes, I set up the optimization
calculation for graphene. When I have plotted the DOS, instead of attaining
a zero-band-gap semiconductor, I found an insulator with ~3 eV gap. I have
tried with both mio and 3ob SKF files. I have attached the input and DOS
for the reference.

It would be a great help for me if any one of you can point out the mistake.

I have seen many papers using DFTB+ to study Graphene/G-NRs/G-QDs. So, I
hope at least somebody can provide their input file and the corresponding
SKF files to help me to start a new project.

Thanking you for your support,
Sincerely,
Chaitanya Sharma.

P. S.: I have already seen all the threads starting from 2007 to 2014 (and
I have been following the forum from the last 2 months) and I couldn't find
a problem of this kind (except one and which is unanswered). From recent
threads I found that,* Dr. Anusha and Dr. Bálint Aradi* are discussing on
GNRs, so I request them to help me in this regard, if they can.







********************************************************
*Chaitanya Sharma,*
*Prof. Pati'*s group,
Chemistry and Physics Materials unit,
JNCASR, BANGLORE,
Lab:: (080-2208) 2581, 2809
https://sites.google.com/site/sharmasrkcyamijala/
*********************************************************
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