[DFTB-Plus-User] transitional vectors for SiNW

n.salami at srbiau.ac.ir n.salami at srbiau.ac.ir
Mon Oct 7 12:07:43 CEST 2013

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

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