On Mon, 2009-03-30 at 11:32 +0200, Tone Kokalj wrote: > On Mon, 2009-03-30 at 09:21 +0000, Djani Ait Aissa Hania wrote: > > > > dear all, > > after the relaxation of my structure, I noticed the position of one > > oxygens atom along the z-direction became greater than celldm(3) wich > > is physically impossible. > > celldm(3)=2.992 > > O(0.2981 0.7355 2.9597) =>after relax O(0.385... 0.781... 3.0147). > > What could that mean? > > Nothing, because 3.0147-2.9597=0.0227. There is nothing "physically > impossible" here.
Actually I meant: 3.014-2.992 [i.e. celldm(3)] Regards, Tone -- Anton Kokalj J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia (tel: +386-1-477-3523 // fax:+386-1-477-3822) Please, if possible, avoid sending me Word or PowerPoint attachments. See: http://www.gnu.org/philosophy/no-word-attachments.html
