[DFTB-Plus-User] transitional vectors for SiNW

Gabriele Penazzi gabriele.penazzi at bccms.uni-bremen.de
Mon Oct 7 17:53:37 CEST 2013

On 10/07/2013 12:07 PM, n.salami at srbiau.ac.ir wrote:
> Dear users,
> I'm trying to build silicon nanowire in big diameter for example 5nm
> diameter in 110 direction for calculation of transport properties.for
> this, I used geometry of SiNW in 1.2nm diameter from examples of
> DFTB+NEQF, then I deleted Hydrogen atoms, after that I must replicated the
> supercell, but I don't know the transitional vectors in this direction.


be aware that the structure in the example has been relaxed and not just
built by repeting the bulk unit cells, therefore what you won't get what
you expect.

You'll have to build the structure yourself by starting from bulk
silicon, you can help yourself using some ready to go tools, for example:

ASE: https://wiki.fysik.dtu.dk/ase/?
Nanocut: https://bitbucket.org/aradi/nanocut
Avogadro: http://avogadro.openmolecules.net/wiki/Main_Page

and probably many others
Also, a 5nm diameter is a lot, you could want to rethink your expectations.


> I installed python2.7 and dptools, but I don't know correct command of
> running xyz2gen for getting the lattice vectors.
> As I'm beginner of DFTB+NEGF, So please help me to solve my problem.
> Tanks in advance.
> Nadia Salami
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Dr. Gabriele Penazzi
BCCMS - University of Bremen


phone: +49 (0) 421 218 62337
fax: +49 (0) 421 218 62770

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