[DFTB-Plus-User] NEGF 12,0 Nanotube

[Michael Foster]

Hi,

I have been trying to carry out a few test NEGF calculations. I have been
able to run serial of the example calculations without a problem (i.e.
nanoribbon); however, I'm having a few issues with a ideal 12,0 nanotube.
My transmission curve is not symmetric (there should be a gap) as it should
be for a 1D nanowire; I'm also having the same problem with a 5,5 nanotube
(haven't tried any others). I'm hoping the problem has to do with my input
file or structure but I can't seems to fix/find the problem. Attached is my
input file, geometry and transmission curve. Any help would be greatly
appropriated.

Thanks in advance,
Mike

[image: Inline image 2]
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