[Pw_forum] k_points

[xirainbow]

Dear Mahkameh Vaziri:
The energy difference  between (2 2 5 0 0 0) and (2 2 5 1 1 1) indicates
that you did not get convergence about k mesh.


On Sun, Jun 13, 2010 at 6:22 PM, raheleh vaziri <mahkameh_va at yahoo.com>wrote:

> Dear all,
>
>
> I have some questions about the relation between grid (nk1, nk2, nk3) and
> (k1, k2, k3) offset. I am wondering if determination of offset depends on
> the grid or not?
>
> Also, when the grid is even, is the offset certainly odd?
> For example, I calculated energy for a system with two kinds of k_points
> (2 2 5 0 0 0 and 2 2 5 1 1 1) and I observed  different energy for each of
> them.
> thanks for any help.
>
> Mahkameh Vaziri
>  *PhD student of physical chemistry**
> K. N. Toosi university of Technology, Tehran, Iran*
>
>
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>


-- 
____________________________________
Hui Wang
School of physics, Nankai University, Tianjin, China
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