[Pw_forum] K_points

[raha khalili]

Dear Giuseppe

Thank you so much for your kind reply.


On Mon, Jun 17, 2013 at 2:14 PM, Giuseppe Mattioli <
giuseppe.mattioli at ism.cnr.it> wrote:

>
> Dear Khadije Khalili
> A non-periodic object is not, in principle, characterised by dispersed
> electronic states in the reciprocal space. Dispersion arises sometimes if
> your
> molecule interacts strongly with its periodically repeated images, but it
> has to be considered as a spurious effect of a too small supercell. So put
> your molecule in a satisfactorily large cell and use Gamma only to sample
> the Brillouin zone.
>
> HTH
>
> Giuseppe
>
>
> On Sunday 16 June 2013 18:20:51 raha khalili wrote:
> > Dear Users
> >
> > I want to relax a molecule in X-Y plane. What is the best k-point for my
> > caculation? What the diference between 2 2 1 1 1 0 and 2 2 1 1 1 1?
> >
> > Best Wishes
>
>
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>    Giuseppe Mattioli
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-- 
Khadije Khalili
PhD Student of Solid-State Physics
Nanothechnology Group, University of Mazandaran, Babolsar, Iran
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