[Pw_forum] strange number of kpoints

[Javad hashemifar]

Thank you for your answer. After your answer I checked the klist and
realized that each kpoint is repeated twice. So now I suppose that the
number of irreducible kpoints is 2170/2=1085 that is very close to the
total number of kpoints ~ 10x10x14=1400. While based on the 8 symmetry
operation that my system has (4+inversion), I would expect that the
number of irreducible kpoints should be much lower than the total
number of kpoints. Would you please let me to know your comment on
that.

Javad Hashemifar


On 2/5/07, Eyvaz Isaev <eyvaz_isaev at yahoo.com> wrote:
> 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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-- 
======================================
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
---------------------------------------------------------------------------