<div dir="ltr"><div dir="ltr">On Thu, Nov 12, 2020 at 1:34 PM José Carlos Conesa Cegarra <<a href="mailto:jcconesa@icp.csic.es" target="_blank">jcconesa@icp.csic.es</a>> wrote:</div><div dir="ltr"><br></div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div>Last 11th of september I sent a similar question, but the answer,
provided by Paolo Giannozzi, did not clarify much. I can say that
in that occasion I was using qe-6.5. Should I use qe -6.6?
</div></blockquote><div><br></div><div>not necessarily so: the Wyckoff machinery is unchanged since two years, to the best of my knowledge. Instead you should have read my unclear answer again, or just the last sentence: <i>I suspect that one or more of the Ge positions are not exact Wyckoff positions but very close to them</i>, and verified it. There are just three Wyckoff Ge positions, and since atomic positions are expanded in the order they are provided, the problematic one seems to be the second:</div> Ge 0.00000 -0.49511 -0.50488<br><div><div>that looks almost like (0,-x,x). Almost. With 0.00000 -0.49511 -0.50489 you get 56 atoms. not 59.</div></div><div><br></div><div>Paolo<br></div><div><i> </i></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div><p>Regards,</p>
<p>José C. Conesa<br>
</p>
<div>El 12/11/2020 a las 11:30, Pietro
Delugas escribió:<br>
</div>
<blockquote type="cite">
<div>
<p class="MsoNormal"><span><span style="font-size:12pt">Hi </span></span></p>
<p class="MsoNormal"><span><span style="font-size:12pt"> which version of the code are
you using ? </span></span></p>
<p class="MsoNormal"><span><span style="font-size:12pt"> </span></span></p>
<p class="MsoNormal"><span><span style="font-size:12pt">with qe-6.6 using your
parameters I got two positions </span></span></p>
<p class="MsoNormal"><span><span style="font-size:12pt"> </span></span></p>
<p class="MsoNormal"><span><span style="font-size:12pt"> site n.
atom positions (alat units)</span></span></p>
<p class="MsoNormal"><span><span style="font-size:12pt"> 1 Zn tau(
1) = ( 0.4873906 2.5406690 1.4472625 )</span></span></p>
<p class="MsoNormal"><span><span style="font-size:12pt"> 2 Zn tau(
2) = ( 0.3343454 0.8468897 0.4736359 )</span></span></p>
<p class="MsoNormal"><span><span style="font-size:12pt"> </span></span></p>
<p class="MsoNormal"><span><span style="font-size:12pt">With alat = 11.5468 a.u.</span></span></p>
<p class="MsoNormal"><span><span style="font-size:12pt"> </span></span></p>
<p class="MsoNormal"><span><span style="font-size:12pt">alat = 11.5468 a.u.</span></span></p>
<p class="MsoNormal"><span><span style="font-size:12pt"> </span></span></p>
<p class="MsoNormal"><span><span style="font-size:12pt">ibrav=-12</span></span></p>
<p class="MsoNormal"><span><span style="font-size:12pt"> </span></span></p>
<p class="MsoNormal"><span><span style="font-size:12pt"> </span></span></p>
<p class="MsoNormal"><span><span style="font-size:12pt">hope it helps </span></span></p>
<p class="MsoNormal"><span><span style="font-size:12pt">greetings - Pietro </span></span></p>
<p class="MsoNormal"><span><span style="font-size:12pt"> </span></span></p>
<p class="MsoNormal"><span><span style="font-size:12pt"> </span></span></p>
<p class="MsoNormal">Sent from <a href="https://go.microsoft.com/fwlink/?LinkId=550986" target="_blank">Mail</a> for Windows 10</p>
<p class="MsoNormal"><span><span style="font-size:12pt"> </span></span></p>
<div style="border-color:rgb(225,225,225) currentcolor currentcolor;border-style:solid none none;border-width:1pt medium medium;padding:3pt 0in 0in">
<p class="MsoNormal" style="border:medium none;padding:0in"><b>From:
</b><a href="mailto:Michal.Husak@vscht.cz" target="_blank">Michal Husak</a><br>
<b>Sent: </b>Thursday, November 12, 2020 10:34 AM<br>
<b>To: </b><a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
<b>Subject: </b>[QE-users] Incorrect
identification+generations of atoms in specialpositions
(space_group options used).</p>
</div>
<p class="MsoNormal"><span><span style="font-size:12pt"> </span></span></p>
<p class="MsoNormal">I</p>
<p class="MsoNormal"><span><span style="font-size:12pt"> </span></span></p>
</div>
<br>
<fieldset></fieldset>
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</blockquote>
<pre cols="72">--
José C. Conesa
Research Professor
Instituto de Catálisis y Petroleoquímica, CSIC
Marie Curie, 2; Campus de Cantoblanco
28028 Madrid (Spain)
Telef. +34 915854766</pre>
</div>
_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" rel="noreferrer" target="_blank">www.max-centre.eu</a>)<br>
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<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote></div><div class="gmail_quote"><br></div><br clear="all"><br>-- <br><div dir="ltr"><div dir="ltr"><div><div dir="ltr"><div>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>Phone +39-0432-558216, fax +39-0432-558222<br><br></div></div></div></div></div></div>