[Pw_forum] strange number of kpoints

[degironc]

Dear Javad hashemifar,

    what is the k-point grid that you specified ?
    10 10 14 1 1 1 ? try instead 10 10 14 0 0 1
    In an hexagonal crystal  it is usually convenient to use unshifted 
grids in the hexagonal plane.
   
     hope it helps
     stefano

Javad hashemifar wrote:

> 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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