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<p>Kindly find omitted cpu and RAM specs attachment<br>
</p>
<div class="moz-cite-prefix">On 24/07/2022 13:00, SK wrote:<br>
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cite="mid:4a6d4821-cf77-41dc-3ca2-b84b8664132e@st.ug.edu.gh">
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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>
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