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[xirainbow]

Dear Khambholja:

When calculating the total energy, QE performs integration in the first
Brillioun zone to account the energy of electrons.
But this integration can not be fulfilled analytically. Instead, it must be
performed by numerical integration.
Therefore, the k-mesh is used in this numerical integration.

The k-shift may be used to avoid special high symmetry points, for example
gama point.
However, I am also a little confused with the significance of k-shift.
Can any one give a explanation about k-shift：）
Thanks in advance：）


 numerical integration

On Fri, Nov 27, 2009 at 7:38 AM, Shyam Khambholja <physik.shyam at gmail.com>wrote:

> Hi, friends,
>
>                  I am a new user of pwscf.  I am trying to generate
> k-points using kpoints.x. can you tell me the significance of
>
>                 mesh : n1 n2 n3  and
>
>                 mesh : k1 k2 k3 [ 0 no shift, 1 shifted ]
>
>                Thanks
>
>
> --
> Shyam G Khambholja
> Reseach student,
> Depratment of Physics,
> Sardar Patel University
>
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>
>


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