[DFTB-Plus-User] KPointsAndWeights

[Gabriele Penazzi]

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



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Dr. Gabriele Penazzi
BCCMS - University of Bremen

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