<div dir="ltr"><div>Dear Pietro Delugas:</div><div><br></div><div>Thanks for your answer. You had right with the central problem, i mean the version of the software that i used to carry out both scf and pp.x calculations (both versions are different).</div><div>Thank you very much again.</div><div><br></div><div>Regards<br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">El lun., 8 jun. 2020 a las 3:28, Pietro Delugas (<<a href="mailto:pdelugas@sissa.it">pdelugas@sissa.it</a>>) escribió:<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><font size="-1">Dear Felipe <br>
</font></p>
<p><font size="-1">which version of pw.x did you use ? I have tried
the example running all things with 6.5 version, and it
worked. <br>
</font></p>
<p><font size="-1">In any case could you send me the xml data file ?
thanks <br>
</font></p>
<p><font size="-1">kind regards - Pietro<br>
</font></p>
<div>On 07/06/20 00:45, Felipe Toledo
Carrasco wrote:<br>
</div>
<blockquote type="cite">
<div dir="ltr">
<pre style="white-space:pre-wrap;color:rgb(0,0,0)">Dear Quantum Espresso community:</pre>
<pre style="white-space:pre-wrap;color:rgb(0,0,0)">I followed the steps of the tutorial from Christoph Wolf: (<a href="https://christoph-wolf.at/2018/05/02/dipole-correction-in-quantum-espresso/" style="font-family:Arial,Helvetica,sans-serif" target="_blank">https://christoph-wolf.at/2018/05/02/dipole-correction-in-quantum-espresso/</a><span style="font-family:Arial,Helvetica,sans-serif;color:rgb(34,34,34)">). I did scf calculations and now I need to carry out the pp.x calculations. In this step, the outfile sends me the following error:
Program POST-PROC v.6.5 starts on 6Jun2020 at 18:23:49
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
URL <a href="http://www.quantum-espresso.org" target="_blank">http://www.quantum-espresso.org</a>",
in publications or presentations arising from this work. More details at
<a href="http://www.quantum-espresso.org/quote" target="_blank">http://www.quantum-espresso.org/quote</a>
Serial version
Reading xml data from directory:
./tmp/mgo.save/
Message from routine qes_read:scf_convType:
convergence_achieved: wrong number of occurrences
Message from routine qes_read:scf_convType:
error reading convergence_achieved
Message from routine qexsd_readschema :
error reading output_obj of xsd data file
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine read_xml_file (4):
fatal error reading xml file
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
</span></pre>
<pre style="white-space:pre-wrap;color:rgb(0,0,0)"><span style="font-family:Arial,Helvetica,sans-serif;color:rgb(34,34,34)">Please, I will be grateful if you help me with this,
Regards,
</span></pre>
</div>
<br>
<fieldset></fieldset>
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</blockquote>
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