On Wed, 2015-10-21 at 08:34 +0000, Jaret Qi wrote: > > > On Wednesday, October 21, 2015 2:27 AM, Jaret Qi <[email protected]> > wrote: > > > Hello Quantum Espresso users, > I've got a question about visualizing a structure using xcrysden. > From xcrysden I choose Display >>unit of repetition...>> unit cell > but the system after relaxing looks different than before relaxing I > mean why i do not have that box of more atoms like the unrelaxed > case.
The reason is likely related to the fact that the atom(s) at the border (or at the corner) moved a bit. For example in your input you may have an atom at (0,0,0), hence you see it at every corner of the unit cell. But if that atom moves a bit during relaxation, say to (0.1,0.05,0.03) you will only see this particular instance, because all the (first) periodic replicas are outside the unit cell, i.e., the ([0-1], [0-1], [0-1]) range. To verify that everything is correct increase stepwise the number of displayed unit-cells and you will notice that the atoms you considered as missing will appear. 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 _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
