[Pw_forum] overlap of atoms

[Lorenzo Paulatto]

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 - Université 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/