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
> ?
