[Pw_forum] k-points

[Ari P Seitsonen]

Dear Khadije,

   You do not need k points in the direction corresponding to the the 
vacuum in real space. Do I understand correctly that your wire runs in the 
z direction (ie is periodic along the z)? If yes, then

  1 1 n  1 1 1

or

  1 1 n  0 0 0

would do, where "n" is an integer whose value depends on the nature of 
your physical system (insulator/metal; amount of band dispersion, size of 
possible band gap, ...) and the length of the cell in real space.

     Greetings from Finland,

        apsi

-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
   Ari P Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
   Physikalisch-Chemisches Institut der Universitaet Zuerich
   Tel: +41 44 63 54 497  /  Mobile: +41 79 71 90 935


On Wed, 25 Dec 2013, raha khalili wrote:

> Dear all
>  
> I want to do relax calculation for a moelcular wire at x-y plane. What is the best k-points for my structutre? 
> I've choosed k-points=2 2 2 1 1 1 for it.
>  
> very best wishes  
> 
> --
> Khadije Khalili
> Ph.D Student of Solid-State Physics
> Department of Physics
> University of Mazandaran
> Babolsar, Iran
> kh.khalili at stu.umz.ac.ir
>