<div dir="ltr"><img width="0" height="0" class="mailtrack-img" alt="" style="display:flex" src="https://mailtrack.io/trace/mail/bb2b6fcd88cfc59bd1bd58b92ef8e4ac49e9e74a.png?u=2771463"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div class="gmail_default" style="font-family:georgia,serif"><blockquote class="gmail_quote" style="font-family:Arial,Helvetica,sans-serif;margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"> <span class="gmail_default" style="font-family:georgia,serif"></span> 1. Phonon calculation thermo_pw not reading xml file crashes</blockquote><blockquote class="gmail_quote" style="font-family:Arial,Helvetica,sans-serif;margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><span class="gmail_default" style="font-family:georgia,serif"><span style="font-family:Arial,Helvetica,sans-serif"> (Alqunais, Sajjad Ahmad H)</span></span></blockquote><div>the problem is caused by if the prefix for scf input file and that of &inputph are not similar. also note that if after performing scf calculation you delete the outdir = tmp, then it will cause the same problem, retain the oudir and make sure prefix is same, it will work.</div><div> </div></div><div><div dir="ltr" class="gmail_signature"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div style="font-size:12.8px"><div style="font-size:small"><b>Prof. Robinson J. Musembi</b><br></div><div style="font-size:small"><span style="color:rgb(17,17,17);font-family:Roboto,Arial,sans-serif;font-size:14px">Solid State and Materials Research</span><span style="font-size:12.8px"><br></span></div><div style="font-size:small"><span style="font-size:12.8px">Department of Physics, University of Nairobi</span><br></div></div><div style="font-size:12.8px"><br></div></div></div></div></div></div></div></div></div></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, Mar 21, 2023 at 2:00 PM <<a href="mailto:thermo_pw-forum-request@lists.quantum-espresso.org">thermo_pw-forum-request@lists.quantum-espresso.org</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">Send Thermo_pw-forum mailing list submissions to<br>
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<br> <span class="gmail_default" style="font-family:georgia,serif"></span> 1. Phonon calculation thermo_pw not reading xml file crashes</blockquote><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><span class="gmail_default" style="font-family:georgia,serif"><span style="font-family:Arial,Helvetica,sans-serif"> (Alqunais, Sajjad Ahmad H)</span></span><br>
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Message: 1<br>
Date: Tue, 21 Mar 2023 04:06:33 +0000<br>
From: "Alqunais, Sajjad Ahmad H" <<a href="mailto:Sajjad.Alqunais@rockets.utoledo.edu" target="_blank">Sajjad.Alqunais@rockets.utoledo.edu</a>><br>
To: "<a href="mailto:thermo_pw-forum@lists.quantum-espresso.org" target="_blank">thermo_pw-forum@lists.quantum-espresso.org</a>"<br>
<<a href="mailto:thermo_pw-forum@lists.quantum-espresso.org" target="_blank">thermo_pw-forum@lists.quantum-espresso.org</a>><br>
Subject: [Thermo_pw-forum] Phonon calculation thermo_pw not reading<br>
xml file crashes<br>
Message-ID: <<a href="mailto:F214E346-BC1E-454F-AD9E-DA6D78FB0139@rockets.utoledo.edu" target="_blank">F214E346-BC1E-454F-AD9E-DA6D78FB0139@rockets.utoledo.edu</a>><br>
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Hello, <br>
<br>
I have been trying to run PH calculations using thermo_pw but the code crashes after the scf calculation. I have tried everything but nothing worked. I think I have identified the problem though. It seems that the code tries to read the pw input file instead of the xml file which makes it crash because it is reading the pw scf file. In the examples it reads the xml file:<br>
<br>
Writing output data file /home/espresso/QE66_2/tempdir//g1/silicon.save/<br>
<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
Computing geometry 1<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
<br>
<br>
Reading xml data from directory:<br>
<br>
/home/espresso/QE66_2/tempdir//g1/silicon.save/<br>
<br>
<br>
<br>
but in my case the following happens:<br>
<br>
Writing all to output data dir .//g1/Cu3N.save/<br>
<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
Computing geometry 1<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
<br>
Reading input from <a href="http://Cu3N.scf_ph.in" rel="noreferrer" target="_blank"><span id="gmail-mt-tracked-link_1679399615639" style="color:red"></span>Cu3N.scf_ph.in</a><br>
<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
Error in routine read_namelists (2):<br>
could not find namelist &inputph<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
<br>
stopping ...<br>
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