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<p>Dear all,</p>
<p>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?</p>
<p>Regards,</p>
<p>José C. Conesa<br>
</p>
<div class="moz-cite-prefix">El 12/11/2020 a las 11:30, Pietro
Delugas escribió:<br>
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<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span
style="font-size:12.0pt">Hi <o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span
style="font-size:12.0pt"> which version of the code are
you using ? <o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span
style="font-size:12.0pt"> <o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span
style="font-size:12.0pt">with qe-6.6 using your
parameters I got two positions <o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span
style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span
style="font-size:12.0pt"> site n.
atom positions (alat units)<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span
style="font-size:12.0pt"> 1 Zn tau(
1) = ( 0.4873906 2.5406690 1.4472625 )<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span
style="font-size:12.0pt"> 2 Zn tau(
2) = ( 0.3343454 0.8468897 0.4736359 )<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span
style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span
style="font-size:12.0pt">With alat = 11.5468 a.u.<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span
style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span
style="font-size:12.0pt">alat = 11.5468 a.u.<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span
style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span
style="font-size:12.0pt">ibrav=-12<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span
style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span
style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span
style="font-size:12.0pt">hope it helps <o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span
style="font-size:12.0pt">greetings - Pietro <o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span
style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span
style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal">Sent from <a
href="https://go.microsoft.com/fwlink/?LinkId=550986"
moz-do-not-send="true">Mail</a> for Windows 10</p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span
style="font-size:12.0pt"><o:p> </o:p></span></span></p>
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<p class="MsoNormal" style="border:none;padding:0in"><b>From:
</b><a href="mailto:Michal.Husak@vscht.cz"
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"
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>
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<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span
style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal">I</p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span
style="font-size:12.0pt"><o:p> </o:p></span></span></p>
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<pre class="moz-signature" 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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