<html><body>And I told you that the code uses the primitive cell. <br/><div>--<br/>Dr. Axel Kohlmeyer akohlmey@gmail.com http://goo.gl/1wk0<br/>International Centre for Theoretical Physics, Trieste. Italy.</div><hr/><div><b>From: </b> Reza Behjatmanesh-Ardakani <reza_b_m_a@yahoo.com>
</div><div><b>Date: </b>Wed, 11 Dec 2013 11:44:07 -0800 (PST)</div><div><b>To: </b>akohlmey@gmail.com<akohlmey@gmail.com>; PWSCF Forum<pw_forum@pwscf.org></div><div><b>ReplyTo: </b> Reza Behjatmanesh-Ardakani <reza_b_m_a@yahoo.com>
</div><div><b>Cc: </b>Paolo Giannozzi<paolo.giannozzi@uniud.it></div><div><b>Subject: </b>Re: [Pw_forum] (no subject)</div><div><br/></div><div style="color:#000; background-color:#fff; font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:12pt"><div id="yiv2984197734"><div><div style="color: rgb(0, 0, 0); font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif; font-size: 12pt; background-color: rgb(255, 255, 255);"><div id="yiv2984197734yui_3_13_0_ym1_7_1386876878898_5"><span id="yiv2984197734yui_3_13_0_ym1_7_1386876878898_14">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. </span></div><div id="yiv2984197734yui_3_13_0_ym1_7_1386876878898_6"></div><div id="yiv2984197734yui_3_13_0_ym1_7_1386876878898_7"> </div><div id="yiv2984197734yui_3_13_0_ym1_7_1386876878898_8">With the Best Regards</div><div><br id="yiv2984197734yui_3_13_0_ym1_7_1386876878898_9" clear="none"><br
id="yiv2984197734yui_3_13_0_ym1_7_1386876878898_10" clear="none"></div><div id="yiv2984197734yui_3_13_0_ym1_7_1386876878898_11"> Reza Behjatmanesh-Ardakani<br clear="none"> Associate Professor of Physical Chemistry<br clear="none"> Address:<br clear="none"> Department of Chemistry,<br clear="none"> School of Science,<br clear="none"> Payame Noor University (PNU),<br clear="none"> Ardakan,<br clear="none"> Yazd,<br clear="none"> Iran.<br clear="none">
E-mails: <br clear="none"> 1- reza_b_m_a@yahoo.com (preferred),<br clear="none"> 2- behjatmanesh@pnu.ac.ir, <br clear="none"> 3- reza.b.m.a@gmail.com.</div><div class="yiv2984197734yqt9673071110" id="yiv2984197734yqt27957"><div class="yiv2984197734yahoo_quoted" style="display: block;"> <br clear="none"> <br clear="none"> <div class="yiv2984197734ms__id14646" style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif; font-size: 12pt;"> <div class="yiv2984197734ms__id14647" 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 10:46 PM, Axel Kohlmeyer <akohlmey@gmail.com> wrote:<br clear="none"> </font> </div> <div class="yiv2984197734y_msg_container"><div id="yiv2984197734"><div>Again. There is only one independent particle and there are no symmetry
operations involved and no positions generated. Please look it up and don't speculated and guess. <div>--<br clear="none">Dr. Axel Kohlmeyer akohlmey@gmail.com http://goo.gl/1wk0<br clear="none">International Centre for Theoretical Physics, Trieste. Italy.</div><div class="yiv2984197734hr yiv2984197734yui-non yiv2984197734yui-skip" style="margin: 5px 0px; padding: 0px; border: 1px solid rgb(204, 204, 204); height: 0px; line-height: 0; font-size: 0px;"></div><div><b>From: </b> Reza Behjatmanesh-Ardakani <reza_b_m_a@yahoo.com>
</div><div><b>Date: </b>Wed, 11 Dec 2013 11:05:56 -0800 (PST)</div><div><b>To: </b>Axel Kohlmeyer<akohlmey@gmail.com>; PWSCF Forum<pw_forum@pwscf.org></div><div><b>ReplyTo: </b> Reza Behjatmanesh-Ardakani <reza_b_m_a@yahoo.com>
</div><div class="yiv2984197734yqt5384963007" id="yiv2984197734yqt29749"><div><b>Cc: </b>Paolo Giannozzi<paolo.giannozzi@uniud.it></div><div><b>Subject: </b>Re: [Pw_forum] (no subject)</div><div><br clear="none"></div><div class="yiv2984197734ms__id14649" style="color: rgb(0, 0, 0); font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif; font-size: 12pt; background-color: rgb(255, 255, 255);"><div><span>Yes, of course it has 4 independent particles. But my main problem is about the algorithm of periodic boundary condition in the code. You must introduce the shared atoms in the unit cell or not. I think the symmetry operators produce these positions automatically.</span></div><div></div><div> </div><div>With the Best Regards</div><div><br clear="none"><br clear="none"></div><div> Reza Behjatmanesh-Ardakani<br clear="none"> Associate Professor of Physical Chemistry<br clear="none"> Address:<br clear="none">
Department
of Chemistry,<br clear="none"> School of Science,<br clear="none"> Payame Noor University (PNU),<br clear="none"> Ardakan,<br clear="none"> Yazd,<br clear="none"> Iran.<br clear="none"> E-mails: <br clear="none"> 1- reza_b_m_a@yahoo.com (preferred),<br clear="none"> 2- behjatmanesh@pnu.ac.ir, <br clear="none"> 3- reza.b.m.a@gmail.com.</div><div class="yiv2984197734yahoo_quoted" style="display: block;"> <br clear="none"> <br clear="none">
<div class="yiv2984197734ms__id14651" style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif; font-size: 12pt;"> <div class="yiv2984197734ms__id14652" 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 10:28 PM, Axel Kohlmeyer <akohlmey@gmail.com> wrote:<br clear="none"> </font> </div> <div class="yiv2984197734y_msg_container">On Wed, Dec 11, 2013 at 7:47 PM, Reza Behjatmanesh-Ardakani<br clear="none"><<a href="mailto:reza_b_m_a@yahoo.com" target="_blank" rel="nofollow" shape="rect" ymailto="mailto:reza_b_m_a@yahoo.com">reza_b_m_a@yahoo.com</a>> wrote:<br clear="none">> Suppose, we have a simple fcc unit cell. Do we need to introduce one<br clear="none">> particle position (original particle) or 14 particles (8 on corners and 6 on<br clear="none">> the
faces). I think only
originals needed. Other particles can be produced<br clear="none">> by symmetry operators.<br clear="none"><br clear="none">nope.<br clear="none"><br clear="none">a fcc lattice has only one atom. that is in the *primitive* cell<br clear="none">(which is what QE uses). what you describe is the conventional cell,<br clear="none">which would be a simple cubic lattice but that would not have 14 atoms<br clear="none">but 4 atoms (1 in the corner and 3 in the faces, because the corners<br clear="none">are shared by 8 cells and the faces by 2).<br clear="none"><br clear="none">i suggest you re-read the chapters covering these topics in your<br clear="none">favorite book on crystallography to work this out.<br clear="none"><br clear="none">axel.<div class="yiv2984197734yqt5585577403" id="yiv2984197734yqtfd90702"><br clear="none">><br clear="none">> With the Best Regards<br clear="none">><br clear="none">><br clear="none">> Reza
Behjatmanesh-Ardakani<br clear="none">> Associate Professor of Physical Chemistry<br clear="none">> Address:<br clear="none">>
Department of Chemistry,<br clear="none">> School of Science,<br clear="none">> Payame Noor University (PNU),<br clear="none">> Ardakan,<br clear="none">> Yazd,<br clear="none">> Iran.<br clear="none">> E-mails:<br clear="none">> 1- <a href="mailto:reza_b_m_a@yahoo.com" target="_blank" rel="nofollow" shape="rect" ymailto="mailto:reza_b_m_a@yahoo.com">reza_b_m_a@yahoo.com</a> (preferred),<br clear="none">> 2- <a href="mailto:behjatmanesh@pnu.ac.ir" target="_blank" rel="nofollow" shape="rect" ymailto="mailto:behjatmanesh@pnu.ac.ir">behjatmanesh@pnu.ac.ir</a>,<br clear="none">> 3- <a href="mailto:reza.b.m.a@gmail.com." target="_blank" rel="nofollow" shape="rect" ymailto="mailto:reza.b.m.a@gmail.com.">reza.b.m.a@gmail.com.</a><br clear="none">><br clear="none">><br clear="none">> On Wednesday, December 11, 2013 7:19 PM, Paolo Giannozzi<br clear="none">> <<a href="mailto:paolo.giannozzi@uniud.it" target="_blank"
rel="nofollow" shape="rect" ymailto="mailto:paolo.giannozzi@uniud.it">paolo.giannozzi@uniud.it</a>> wrote:<br clear="none">> 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.<br clear="none">><br clear="none">><br clear="none">> P.<br clear="none">><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><br clear="none">><br clear="none">><br clear="none">><br
clear="none">><br clear="none">><br clear="none">> _______________________________________________<br clear="none">> Pw_forum mailing list<br clear="none">> <a href="mailto:Pw_forum@pwscf.org" target="_blank" rel="nofollow" shape="rect" ymailto="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br clear="none">> <a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank" rel="nofollow" shape="rect">http://pwscf.org/mailman/listinfo/pw_forum</a><br clear="none"><br clear="none"><br clear="none"><br clear="none">-- <br clear="none">Dr. Axel Kohlmeyer <a href="mailto:akohlmey@gmail.com" target="_blank" rel="nofollow" shape="rect" ymailto="mailto:akohlmey@gmail.com">akohlmey@gmail.com</a> <a href="http://goo.gl/1wk0" target="_blank" rel="nofollow" shape="rect">http://goo.gl/1wk0</a><br clear="none">International Centre for Theoretical Physics, Trieste. Italy.<div class="yiv2984197734yqt5585577403"
id="yiv2984197734yqtfd63637"><br clear="none"></div><br clear="none"><br clear="none"></div> </div> </div> </div> </div></div></div></div><br clear="none"><br clear="none"></div> </div> </div> </div></div> </div></div></div></div></body></html>