[DFTB-Plus-User] questions on setting up a dftb calculation of carbon nanotube

[Ben Hourahine]

Dear John,

periodic tubes can be treated as supercells, as in the examples Bálint
mentions. Here the tube axis is along one of the lattice vectors, with
the length of the vector matching the periodicity along the tube. The
other two orthogonal lattice vectors are taken to be of large magnitude
to separate the tube from its periodic images.

There is a separate development branch of the code which contains the
boundary conditions for true 1D periodicity and also for helical
nanotubes, based on the work in

J. Chem. Phys. 139, 094110(2013); http://dx.doi.org/10.1063/1.4819910

These features are planned to be available in the next release of the
code (version 1.3).

Regards

Ben

On 22/07/15 12:08, Bálint Aradi wrote:
> Dear John,
>
>> I am new to dftb+. I am trying to perform the DOS calculations of
>> different kinds of carbon nanotubes. How do I define the periodic
>> boundary condition in the direction of the tube axis? Could someone
>> teach me how this is done in dftb+? Thanks !
>
> Have a look in the autotest, the examples 10-0Ctube and 10-10Ctube in
> the non-scc folder could serve as a starting point.
>
>   Best regards,
>
>   Bálint
>
>
>
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      Dr. B. Hourahine, SUPA, Department of Physics,
    University of Strathclyde, John Anderson Building,
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