[DFTB-Plus-User] KPointsAndWeights

[khadije khalili]

Hi Gabriele,

Thank you for your reply.
Yes, It is a cluster. Can I use a cluster model for molecular wires?
(A molecule sandwiched between two leads.)

Bests,
Raha

On Fri, Mar 27, 2015 at 3:51 PM, Gabriele Penazzi <penazzi at uni-bremen.de>
wrote:

> On 03/27/2015 03:41 PM, khadije khalili wrote:
> > Dear all,
> >
> > It is my first calculation after testing examples.
> > My system consist of a molecule attached to a gold surface. When I
> > run  negf_dftb+, I receive this error:
> [cut]
>
> Hi Raha,
>
> the code does not like that you specified a set of k-points. If your
> structure is specified as cluster in the gen file (C) then you can not
> specify k points, is it the case? If yes, it needs to be a supercell (S)
> and must contain the lattice vectors.
>
> Gabriele
>
>
>
> --
> --
> Dr. Gabriele Penazzi
> BCCMS - University of Bremen
>
> http://www.bccms.uni-bremen.de/
> http://sites.google.com/site/gabrielepenazzi/
> phone: +49 (0) 421 218 62337
> mobile: +49 (0) 151 19650383
>
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-- 
Khadijeh Khalili
PhD student of Solid-State Physics at Department of Physics,
University of Mazandaran, Iran
Visiting researcher at Institute of Physical Chemistry,
Karlsruhe Institute of Technology, Germany.
email: kh.khalili at stu.umz.ac.ir
xb5412 at partner.kit.edu
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