[Pw_forum] kpoints.x querry

[Nandan Tandon]

Actually I was looking at the full list of k-points, where the range of
values is
-1 <= K_x, K_y, K_z <= 1.25    (where "<=" means less than or equal to).
Hence
I wondering why that should be the case.

Although my main intention is to have a set of uniform k-points over the
first Brillouin zone
for FCC and HCP structures. Is there a way to get these within QE?

Nandan.


On Mon, Jan 14, 2013 at 1:31 PM, Paolo Giannozzi <giannozz at democritos.it>wrote:

>
> On Jan 14, 2013, at 17:19 , Nandan Tandon wrote:
>
> > does kpoints.x generate MP grid points?
>
> I think so
>
> > I thought that since it's a uniform grid, the ranges of K_x, K_y
> > and K_z
> > would be identical and symmetric. i.e. for e.g. K_x varying between
> > -1.25 to 1.25 etc
>
> have a look at the complete list of k-points (not just those in the
> Irreducible Brillouin
> Zone). It will look more similar to what you expect.
>
> P.
> ---
> Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
>
>
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-- 
***********************************************************************************************
Nandan Tandon
Department of Physics,
Worcester Polytechnic Institute,
100 Institute Road,
Worcester, MA
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