<html><body><div style="color:#000; background-color:#fff; font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:12pt"><div><span></span></div><div>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.</div><div> </div><div>With the Best Regards</div><div><br><br></div><div> Reza Behjatmanesh-Ardakani<br> Associate Professor of Physical Chemistry<br> Address:<br> Department of Chemistry,<br> School of Science,<br> Payame Noor University (PNU),<br> Ardakan,<br> Yazd,<br> Iran.<br> E-mails: <br> 1- reza_b_m_a@yahoo.com (preferred),<br> 2- behjatmanesh@pnu.ac.ir, <br> 3- reza.b.m.a@gmail.com.</div><div class="yahoo_quoted" style="display: block;"> <br> <br> <div
style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif; font-size: 12pt;"> <div style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif; font-size: 12pt;"> <div dir="ltr"> <font face="Arial" size="2"> On Wednesday, December 11, 2013 7:19 PM, Paolo Giannozzi <paolo.giannozzi@uniud.it> wrote:<br> </font> </div> <div class="y_msg_container">On Wed, 2013-12-11 at 07:12 -0800, Reza Behjatmanesh-Ardakani wrote:<br clear="none"><br clear="none">> 1- For preparing the input file, if you introduce a symmetry in your<br clear="none">> input's structure, only original particles<br clear="none">> should be defined in the input file. Is it right? <br clear="none"><br clear="none">no: you need to supply all atoms in a unit cell.<div class="yqt8344076217" id="yqtfd40872"><br clear="none"><br clear="none">P.</div><br clear="none">-- <br clear="none"> Paolo
Giannozzi, Dept. Chemistry&Physics&Environment, <br clear="none"> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br clear="none"> Phone +39-0432-558216, fax +39-0432-558222 <div class="yqt8344076217" id="yqtfd52686"><br clear="none"><br clear="none"></div><br><br></div> </div> </div> </div> </div></body></html>