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

[paupitz at rc.unesp.br]

Ok,

thank you Dr. Aradi for your comments. Indeed, the
considered nanotubes are all aligned in z-axis direction.

Please, I would like to clarify another point regarding the paths
in klines:

would it be a good choice
to use a path similar to that used in the case of graphene
    1   0.0 0.0 0.0
   30   0.5   0.5   0.0
   30   0.66667   0.33333   0.0
   20  0.0 0.0 0.0

or not ? If not, what would be the recommended ?

Thank you.



>> 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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---------------------------------------------
Prof. Dr. Ricardo Paupitz B. dos Santos
IGCE - Unesp - Universidade Estadual Paulista
Departamento de Física
Av. 24-A n. 1515 Bela Vista
Rio Claro - SP
CEP 13506-900
Rio Claro (SP), Brasil
Phone: +55-19-3526 9156
---------------------------------------------