[Pw_forum] strange number of kpoints

[Eyvaz Isaev]

Hi,

As far as I know number of k-points is doubled for magnettic calculations, so there is nothing to be surprized.

Bests,
Eyvaz.

----- Original Message ----
From: Javad hashemifar <jhashemifar at gmail.com>
To: pw_forum at pwscf.org
Sent: Monday, February 5, 2007 6:45:47 PM 

Dear Espresso users

I am calculating CrAs in the hexagonal NiAs structure and in order to
study different types of antiferromagnetic arrangement, the in plane
lattice parameters (a,b) are doubled. I am using an "automatic" k-mesh
of 10x10x14 while the output number of (irreducible) k-points are:

number of k points= 2170

It is strange to me because I expect that the number of kpoints in the
irreducible wedge of the BZ should be less than the total number of
kpoints that I think should be around 10x10x14 = 1400 points.
I searched the archive but unfortunately did not find any answer and
so your comments in this regard is highly appreciated.

This system has 4 Sym.Ops. (with inversion).

Thanks in advance
Javad Hashemifar



======================================
Seyed Javad  Hashemifar,    Ph.D.
[current:]
Tel:+49-203-3794743        Fax:+49-203-3794742
Fachbereich Physik (AG Kratzer), Universitat Duisburg-Essen
47048 Dusiburg, Germany
[permanent:]
Tel:  +98-311-3912375       Fax: +98-311-3912376
Physics Department, Isfahan University of Technology
84156 Isfahan, Iran
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