I do not know too much about Crystal or VASP, but I know that some codes (KKR) use the number of points in the irreducible wedge of the Brillouin zone whereas in kgen of Wien2k you give the number for the full Brillouin zone. In numbers 3000 k points the full zone may become only 150 k points the irreducible wedge of the Brillouin zone for a highly symmetric system and indeed, Wien2k will only use the 150 k points in the calculation.
Probably this causes the confusion Ciao Gerhard ==================================== Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz ________________________________________ Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at]" im Auftrag von "Peter Blaha [pblaha at theochem.tuwien.ac.at] Gesendet: Freitag, 29. Juni 2012 20:55 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] k points quesion? Wien2k does not need more k-points than other codes. It is you, who defines the number of k-points. If you want, just specify 1 k-point. But beware: your results may be complete nonsense ! It is your responsibility to enter a number of k-points such that the quantities of interest are converged. Am 29.06.2012 16:46, schrieb xiao.jianping at bccms.uni-bremen.de: > Dear All, > > I am confused by the k point sampling in wien2K. It is so huge number!! I > have used some other codes, such as CRYSTAL and VASP. Both need few k > points in IBZ. Why wien2k needs so many k points? > > > All the best > Jianping > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > -- Peter Blaha Inst.Materials Chemistry TU Vienna Getreidemarkt 9 A-1060 Vienna Austria +43-1-5880115671 _______________________________________________ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien