<div dir="ltr"><div class="gmail_default" style=""><span style="font-family:arial,helvetica,sans-serif;font-size:small">Your are using a too small ecutwfc. The table in <a href="https://www.materialscloud.org/discover/sssp/table/">https://www.materialscloud.org/discover/sssp/table/</a> gives you some suggested wave function cuttoffs (60 Ry for N, for instance). You may also try the QE input generator </span><a href="https://www.materialscloud.org/work/tools/qeinputgenerator">https://www.materialscloud.org/work/tools/qeinputgenerator</a></div><div class="gmail_default" style="">Claudio</div><div class="gmail_default" style=""><br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, Feb 15, 2021 at 7:33 AM José Carlos Conesa Cegarra <<a href="mailto:jcconesa@icp.csic.es">jcconesa@icp.csic.es</a>> wrote:<br></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>I mean,</p>
<p>ecutwfc=1.0D-8</p>
<p>JC Conesa<br>
</p>
<div>El 14/02/2021 a las 20:38, Paolo
Giannozzi escribió:<br>
</div>
<blockquote type="cite">
<div dir="ltr">"decreasing" ? <br>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Sun, Feb 14, 2021 at 8:16
PM José Carlos Conesa Cegarra <<a href="mailto:jcconesa@icp.csic.es" target="_blank">jcconesa@icp.csic.es</a>>
wrote:<br>
</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>Dear all,</p>
<p>Even decreasing ecutwfc by two orders of magnitude the
error remains the same. The PBE pseudopotentials are those
included in</p>
<p><a href="https://www.materialscloud.org/discover/sssp/table/" target="_blank">https://www.materialscloud.org/discover/sssp/table/</a><br>
</p>
<div>Please help.<br>
<br>
-------- Mensaje reenviado --------
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<th valign="BASELINE" nowrap align="RIGHT">Asunto:
</th>
<td>[QE-users] error with qe 6.5</td>
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<th valign="BASELINE" nowrap align="RIGHT">Fecha:
</th>
<td>Fri, 12 Feb 2021 13:49:24 +0100</td>
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<tr>
<th valign="BASELINE" nowrap align="RIGHT">De:
</th>
<td>José Carlos Conesa Cegarra <a href="mailto:jcconesa@icp.csic.es" target="_blank"><jcconesa@icp.csic.es></a></td>
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<br>
<br>
Dear all,<br>
<br>
I have found (several times) this error with qe-6.5:<br>
<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
Error in routine allocate_fft (1):<br>
wrong ngm<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
<br>
stopping ...<br>
<br>
The input file is attached. Please help<br>
<br>
<pre>--
José C. Conesa
Research Professor
Instituto de Catálisis y Petroleoquímica, CSIC
Marie Curie, 2; Campus de Cantoblanco
28028 Madrid (Spain)
Phone +34 915854766
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-- <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 206, 33100 Udine, Italy<br>
Phone +39-0432-558216, fax +39-0432-558222<br>
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<pre>_______________________________________________
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" target="_blank">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)
Phone +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>
users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
<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><br clear="all"><div><br></div>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><pre style="white-space:pre-wrap"><font size="2" face="georgia, serif"><b>Claudio A. Perottoni</b></font></pre><pre style="white-space:pre-wrap"><font size="2" style="font-family:georgia,serif">Universidade de Caxias do Sul
95070-560 Caxias do Sul - RS - Brazil</font><font face="georgia, serif">
</font><a href="http://www.researcherid.com/rid/B-8409-2008" style="color:rgb(17,85,204)" target="_blank"><font face="arial, helvetica, sans-serif">http://www.researcherid.com/rid/B-8409-2008</font></a></pre></div></div></div></div></div></div></div></div></div></div></div></div></div></div>