On Thu, 17 Jun 2010 15:12:04 +0200, Payam Norouzzadeh <payam.norouzzadeh at gmail.com> wrote: > I am sure that the positions are correct
Dear Payam, I'm sure the structure is *wrong*: it is not a matter of symmetry, but of periodicity. If you *think* it is right, maybe you are not using the kind of unit cell you wanted. You have chosen a BCC (*Body* centered cubic, ibrav=3) cell, maybe you wanted an SC (*simple* cubic, ibrav=1) cell. If you have no idea what I'm talking about don't, please see <http://cst-www.nrl.navy.mil/lattice/> or any solid state book. best regards -- Lorenzo Paulatto *** Note: my affiliation has changed! please send future correspondence to: <Lorenzo.Paulatto at impmc.upmc.fr> *** post-doc @ IMPMC/UPMC - Universit? Paris 6 phone: +33 (0)1 44 27 74 89 www: http://www-int.impmc.upmc.fr/~paulatto/ previously: phd student @ SISSA & DEMOCRITOS (Trieste) phone: +39 040 3787 511 www: http://people.sissa.it/~paulatto/
