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

[Gabriele Penazzi]

--
Dr. Gabriele Penazzi BCCMS - University of Bremen
http://www.bccms.uni-bremen.de/ http://sites.google.com/site/gabrielepenazzi/ phone: +49 (0) 421 218 9328 mobile: +49 (0) 151 19650383 skype: gabriele.penazzi fax: +49 (0) 421 218 4764

> On 28/feb/2015, at 06:02, MF <foster362 at gmail.com> wrote:
> 
> 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)

Ups, i was reading (10,0), ignore what i said in last mail about the gap. Still the electron hole symmetry argument holds.

One of the reasons which can open a gap is distorsion in the lattice such as cnt deformation, wrong lattice vectors etc. I'll give it a look but meanwhile it can be a pointer what to look at.

Best
Gabriele

>> 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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