<div dir="ltr"><div><span style="font-family:arial,sans-serif;font-size:13px">From release notes:</span></div><div><span style="font-family:arial,sans-serif;font-size:13px">Fixed in </span><span class="" style="font-family:arial,sans-serif;font-size:13px">5.0</span><span style="font-family:arial,sans-serif;font-size:13px">.3 version:</span><br style="font-family:arial,sans-serif;font-size:13px"><span style="font-family:arial,sans-serif;font-size:13px">[...]</span><br style="font-family:arial,sans-serif;font-size:13px"><span style="font-family:arial,sans-serif;font-size:13px">   * PHonon: restart with convt=.true. was not working with PAW</span><br style="font-family:arial,sans-serif;font-size:13px"><span style="font-family:arial,sans-serif;font-size:13px">   * PHonon: in matdyn.x, displacement patterns were no longer correct</span><br style="font-family:arial,sans-serif;font-size:13px"><span style="font-family:arial,sans-serif;font-size:13px">     if eigenvectors of the dynamical matrix were also written to file</span><br style="font-family:arial,sans-serif;font-size:13px"><span style="font-family:arial,sans-serif;font-size:13px">   * PHonon: compatibility with files produced by previous releases</span><br style="font-family:arial,sans-serif;font-size:13px"><span style="font-family:arial,sans-serif;font-size:13px">     was broken if pools were used</span><br style="font-family:arial,sans-serif;font-size:13px"><span style="font-family:arial,sans-serif;font-size:13px">   * VERY NASTY PHonon bug: symmetry Sq=-q+G introduced in v.</span><span class="" style="font-family:arial,sans-serif;font-size:13px">5.0</span><span style="font-family:arial,sans-serif;font-size:13px">.</span><span class="" style="font-family:arial,sans-serif;font-size:13px">2</span><br style="font-family:arial,sans-serif;font-size:13px"><span style="font-family:arial,sans-serif;font-size:13px">     could lead to bad phonons in some cases and has been disabled</span><br style="font-family:arial,sans-serif;font-size:13px"><span style="font-family:arial,sans-serif;font-size:13px">   * PHonon: effective charges eu + PAW were not accurate with pools;</span><br style="font-family:arial,sans-serif;font-size:13px"><span style="font-family:arial,sans-serif;font-size:13px">     effective charges eu + US PP + spin-orbit nonmagnetic were not</span><br style="font-family:arial,sans-serif;font-size:13px"><span style="font-family:arial,sans-serif;font-size:13px">     working in parallel.</span><br></div><div><br></div>Seems like 5.0.2 has some nasty bug in the phonon module. I don't know if this is the problem but I would suggest trying out the latest version 5.1 or at least 5.0.3.<div>Sridhar</div><div>Graduate Student</div><div>Purdue University </div></div><div class="gmail_extra"><br><div class="gmail_quote">On Sun, Oct 19, 2014 at 5:41 AM, Alwaleed Adllan <span dir="ltr"><<a href="mailto:waleed_abusin@hotmail.com" target="_blank">waleed_abusin@hotmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">


<div><div dir="ltr"><pre>Dear quantum espresso users<br><br>I am running Phonon calculation for BaF2 324 atoms simple cubic<br> supercell. I got the following  error <br>   "Error in routine set_irr_sym_new (8122):<br>      wrong representation"<br> using quantum espresso-5.0.2<br> <br> the same calculation is running for scf without any error<br> Regards<br></pre><div><font style="font-size:20pt" size="5"><span style="color:rgb(0,0,255)">Alwaleed Ahmed Adllan</span></font><font style="font-size:20pt" size="5"><span style="color:rgb(0,0,255)"></span></font><font style="font-size:20pt" size="5"><br></font><font style="font-size:20pt" size="5"><span style="color:rgb(0,0,255)"><i><b>Technical Operations Manager <br></b>Sudan Center for HPC and Grid Computing <br></i></span></font></div><font style="font-size:20pt" size="5"><span style="color:rgb(0,0,255)"><i>Africa City of Technology</i></span></font><pre><br></pre>                                        </div></div>
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