Actually I was looking at the full list of k-points, where the range of values is -1 <= K_x, K_y, K_z <= 1.25 (where "<=" means less than or equal to). Hence I wondering why that should be the case.
Although my main intention is to have a set of uniform k-points over the first Brillouin zone for FCC and HCP structures. Is there a way to get these within QE? Nandan. On Mon, Jan 14, 2013 at 1:31 PM, Paolo Giannozzi <giannozz at democritos.it>wrote: > > On Jan 14, 2013, at 17:19 , Nandan Tandon wrote: > > > does kpoints.x generate MP grid points? > > I think so > > > I thought that since it's a uniform grid, the ranges of K_x, K_y > > and K_z > > would be identical and symmetric. i.e. for e.g. K_x varying between > > -1.25 to 1.25 etc > > have a look at the complete list of k-points (not just those in the > Irreducible Brillouin > Zone). It will look more similar to what you expect. > > P. > --- > Paolo Giannozzi, Dept of Chemistry&Physics&Environment, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- *********************************************************************************************** Nandan Tandon Department of Physics, Worcester Polytechnic Institute, 100 Institute Road, Worcester, MA ************************************************************************************************* -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130114/672fbf65/attachment.html
