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

MF foster362 at gmail.com
Sat Feb 28 05:02:26 CET 2015


Fixing a few big typos, sorry DFTB community, I was in a rush:

> I have been carrying out a few test NEGF calculations. I have been able to run several of the example calculations without a problem (i.e. nanoribbon); however, I'm having issues with a 12,0 nanotube. My transmission curve is not symmetric (not to mention it should be metallic, no 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 and/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.png>
> <cnt_12-0.gen>
> <dftb_in.hsd>



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