[Pw_forum] specify occupation with k-points

[alexandra.carvalho at epfl.ch]

Dear Gabriele, Nicola, Stefano and Paolo,

Thank you very much for your helpful replies
and comments.

In fact, I sould lile to confirm that
the electrical level of this defect calculated at
gamma converges faster with the system size than
that calculated with multiple k-points.
However, it seems that the type of filling that
I use will affect the convergence.

Alexandra Carvalho

Quoting Paolo Giannozzi <giannozz at democritos.it>:

> Stefano Baroni wrote:
>
>> On top of that, I would say that there would be little point to use
>> k-point sampling to describe a defect, which would require a supercell
>> in any case.
>
> yes and no. There are cases in which relatively small supercells
> describe well the defect (i.e. the interaction of the defect with its
> periodic replica is small) but do not describe well the underlying
> crystal structure if one uses the Gama point only. In those cases,
> using k-points makes sense.
>
> Paolo
> --
> Paolo Giannozzi, Democritos and University of Udine, Italy
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