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 <[email protected]> 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
