On Wed, 2013-12-11 at 11:44 -0800, Reza Behjatmanesh-Ardakani wrote: > Unfortunately, our languages are not the same. I talk about > conventional cell, but you talk about primitive cell. My problem is > about P.B.C. in the code.
Actually, it does not matter to which cell you refer, the concept is the same! There is 1 atom in the primitive and 4 atoms in the conventional cell (FCC example), or perhaps this should be restated as: 1 atom/primitive-cell, and 4 atoms/conventional-cell. If you persist on using your "language", the translational symmetry (or PBC) will then "generate" an infinite number of atoms, but not 8 for primitive and not 14 for conventional. The bottom-line of this is that what Axel and Paolo told you is definitely the case! Regards, Tone PS: next time entitle your pot to the mailing list -- 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
