<div dir="ltr"><div>Hi Pietro</div>Thank you very much for the assistance.<div>I will update and try again.</div><div>Much appreciated.</div><div><br></div><div>Regards</div><div>Kenneth Sandinah</div><div>Physics Graduate student</div><div>University of Ghana</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, Jul 26, 2022 at 12:49 PM Pietro Davide Delugas <<a href="mailto:pdelugas@sissa.it">pdelugas@sissa.it</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 dir="ltr">
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
Dear Kenneth <br>
</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
<br>
</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
You are using a very old version of pw.x. For those versions wave functions were saved by default in the non-collected format, and it was possible to read them only by running the post-processing apps such as bands.x using exactly the same number of MPIs.
What the error message is suggesting you is to rerun pw.x with the option wf_collected=.true. that would make the program save the data in the collected format making them readable by the post-processing in any case.
<br>
</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
<br>
</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
I suggest, if possible, using a more recent version of pw where this behavior has been corrected and binary data are always saved in collected formats.
<br>
</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
<br>
</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
Thanks for postiong your question. For the future try to avoid too large attachments. By the rule messages should not exceed a size of 200Kb.
<br>
</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
<br>
</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
Best regards and greetings <br>
</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
Pietro<br>
</div>
<hr style="display:inline-block;width:98%">
<div id="gmail-m_-8308713669384530922divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><b>Da:</b> users <<a href="mailto:users-bounces@lists.quantum-espresso.org" target="_blank">users-bounces@lists.quantum-espresso.org</a>> per conto di SK <<a href="mailto:ksandinah@st.ug.edu.gh" target="_blank">ksandinah@st.ug.edu.gh</a>><br>
<b>Inviato:</b> domenica 24 luglio 2022 15:00<br>
<b>A:</b> <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a> <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
<b>Oggetto:</b> [QE-users] [SPAM] bands.x output incomplete</font>
<div> </div>
</div>
<div>Hello,<br>
<p>Kindly help me clarify this.</p>
<p>I was running bands.x for Cs2AgBiBr6 and was getting an error that suggested: "wf_collect=.true." should be set. (i.e when I run without mpirun but same run incompletely when I use mpirun.):</p>
<p><i>bands.x < bandsOrig.in > bandsOrig.out</i> ----------- [wf_collect=.true. error]</p>
<p><i>mpirun -np 7 --oversubscribe bands.x </i><i>< bandsOrig.in > bandsOrig.out </i> -----------[runs but output indicated incomplete run]<br>
</p>
<p>I re-run the pw.x for bands with wf_collect=.true. included in &CONTROL card.</p>
<p>Now whether with mpirun or not, bands.x gives no error but output file indicates it did not terminate properly. What I mean by incomplete is the output file did not have "JOB DONE." at the end, it stopped at the line: negative rho (up, down): 4.106E-02
0.000E+00</p>
<p>Attached are my input and output files for scf, nscf, bands and bands.x and info on CPU and RAM
<br>
</p>
<p>I am running v.5.1 of QE.</p>
<p>Thank you and would very much appreciate some assistance.</p>
<p><br>
</p>
<p>Regards</p>
<p>Kenneth Sandinah</p>
<p>Graduate student</p>
<p>University of Ghana<br>
</p>
<p><br>
</p>
<p><br>
</p>
</div>
</div>
_______________________________________________<br>
The Quantum ESPRESSO community stands by the Ukrainian<br>
people and expresses its concerns about the devastating<br>
effects that the Russian military offensive has on their<br>
country and on the free and peaceful scientific, cultural,<br>
and economic cooperation amongst peoples<br>
_______________________________________________<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>