[Pw_forum] (no subject)

Tone Kokalj tone.kokalj at ijs.si
Thu Dec 12 12:48:06 CET 2013

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

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)

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