Thanks Stefano for your answer. yes I was using 1 1 1 as shift parameters and when I changed it to 0 0 1 the irreducible number of kpoints substantially reduced to 770/2=385
Many thanks again to you and Eyvaz Javad Hashemifar On 2/5/07, degironc <degironc at sissa.it> wrote: > 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 > >> --------------------------------------------------------------------------- > >> > >> _______________________________________________ > >> Pw_forum mailing list > >> Pw_forum at pwscf.org > >> http://www.democritos.it/mailman/listinfo/pw_forum > >> > >> > >> > >> > >> > >> > >> ____________________________________________________________________________________ > >> > >> Yahoo! Music Unlimited > >> Access over 1 million songs. > >> http://music.yahoo.com/unlimited > >> _______________________________________________ > >> Pw_forum mailing list > >> Pw_forum at pwscf.org > >> http://www.democritos.it/mailman/listinfo/pw_forum > >> > > > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- ====================================== 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 ---------------------------------------------------------------------------
