[DFTB-Plus-User] transitional vectors for SiNW

Riccardo Petraglia riccardo.petraglia at epfl.ch
Mon Oct 7 17:11:58 CEST 2013


I generated the gen file from the xyz and than I added the lattice 
vectors in the gen file as described at page 51 of the manual (appendix C).

You are welcome ;)
Riccardo Petraglia

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.
> 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
> _______________________________________________
> DFTB-Plus-User mailing list
> DFTB-Plus-User at dftb-plus.info
> http://www.dftb-plus.info/mailman/listinfo/dftb-plus-user

More information about the DFTB-Plus-User mailing list