[DFTB-Plus-User] Band Structure - carbon nanotube

[Bálint Aradi]

> For the ground-state density for the system, I used
> SupercellFolding{
> 4 0 0
> 0 4 0
> 0 0 4
> 0.5 0.5 0.5
> }
> but don't know if this is correct.

given that you are using a 1D systemt, why do you sample along every
dimension 4 times? If your wire were aligned along the z-axis, you had
typically

1 0 0
0 1 0
0 0 8
0.0 0.0 0.5


> what would be a good path to choose for these
> Klines ? Would it be the same for all set of (n,m) nanotube
> chiral index ?

If they are oriented along the same axis (e.g. z), then ye.

  Best regards,

    Bálint

-- 
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.bccms.uni-bremen.de/cms/people/b_aradi/


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