[Pw_forum] k-points for a periodic but large cell

[yavar pour azar]

If your cell is large enough in both X and Y directions, you can use GAMMA
point (1 1 1  grid), and you should check it by convergence test on a
special physical character of your system.
Also remember if your cell dimension has the 3:1:3 ratio,  the  1:3:1 grid
is vise  is reliable.

bests

On Wed, Jan 28, 2015 at 4:37 PM, <manchugh at iitk.ac.in> wrote:

> Dear pwscf users
>
> I want to use a slab of X*Y dimensions where X is 3 times larger than Y. I
> know that for a slab geometry, 1 k-point is used in z-direction. Can we
> use 1 k-point for one dimension of a unit cell like above. The Y dimension
> of the above said unit cell is larger than X but both X and Y are
> periodic.
>
> Thank you
> Regards
>
> --
> Manjusha
> Research Scholar
> Department of Chemistry
> Indian Institute of Technology, Kanpur
> U.P., India
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 

Yavar  T. Azar
Physics Dept. Amir Kabir University of Technology
Tehran, Iran
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20150130/e53f42da/attachment.html>