Suppose, we have a simple fcc unit cell. Do we need to introduce one particle position (original particle) or 14 particles (8 on corners and 6 on the faces). I think only originals needed. Other particles can be produced by symmetry operators.
With the Best Regards Reza Behjatmanesh-Ardakani Associate Professor of Physical Chemistry Address: Department of Chemistry, School of Science, Payame Noor University (PNU), Ardakan, Yazd, Iran. E-mails: 1- reza_b_m_a at yahoo.com (preferred), 2- behjatmanesh at pnu.ac.ir, 3- reza.b.m.a at gmail.com. On Wednesday, December 11, 2013 7:19 PM, Paolo Giannozzi <paolo.giannozzi at uniud.it> wrote: On Wed, 2013-12-11 at 07:12 -0800, Reza Behjatmanesh-Ardakani wrote: > 1- For preparing the input file, if you introduce a symmetry in your > input's structure, only original particles >? ? should be defined in the input file. Is it right? no: you need to supply all atoms in a unit cell. P. -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20131211/a359ae52/attachment.html
