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<p><font face="Helvetica, Arial, sans-serif">Thanks, Paolo. I will
try whay you say. Still, a similar thing might happen with other
structures... I will try to tweak the last decimal(s), if I see
any problem.</font><br>
</p>
<div class="moz-cite-prefix">El 12/11/2020 a las 17:50, Paolo
Giannozzi escribió:<br>
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<blockquote type="cite"
cite="mid:CAPMgbCsKXDzBETYYv_Q2nrPWDdoQPhS0Fa1HtutcuZy_vp9nZg@mail.gmail.com">
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<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" moz-do-not-send="true">jcconesa@icp.csic.es</a>>
wrote:</div>
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<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>
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<div><br>
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<div>Paolo<br>
</div>
<div><i> </i></div>
<blockquote class="gmail_quote" style="margin:0px 0px 0px
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<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" moz-do-not-send="true">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" moz-do-not-send="true">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" moz-do-not-send="true">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>
<pre>_______________________________________________
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" target="_blank" moz-do-not-send="true">www.max-centre.eu</a>)
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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>
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_______________________________________________<br>
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<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>
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<pre class="moz-quote-pre" wrap="">_______________________________________________
Quantum ESPRESSO is supported by MaX (<a class="moz-txt-link-abbreviated" href="http://www.max-centre.eu">www.max-centre.eu</a>)
users mailing list <a class="moz-txt-link-abbreviated" href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a>
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</blockquote>
<pre class="moz-signature" cols="72">--
José C. Conesa
Research Professor
Instituto de Catálisis y Petroleoquímica, CSIC
Marie Curie 2, Cantoblanco
28049 Madrid, Spain
Tel. (+34)915854766</pre>
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