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<p><font face="Times New Roman">Not sure if it is related, but are
you using the w2w fix that Jindrich previously posted for WIEN2k
19.2 [
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19849.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19849.html</a>
] . Or modules_rc.patch and modules_rc_wplot.patch related to
w2web if you prefer to try them are at:</font></p>
<p><font face="Times New Roman"><a class="moz-txt-link-freetext" href="https://github.com/gsabo/WIEN2k-Patches/tree/master/19.2">https://github.com/gsabo/WIEN2k-Patches/tree/master/19.2</a><br>
</font></p>
<div class="moz-cite-prefix">On 9/11/2020 12:02 PM, Niraj Aryal
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CAKGiQ6u=+AoqWXRgxif8nN8cjR=apNwUNzDeKRtV+wxhNU-fBQ@mail.gmail.com">
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<div>Dear w2w experts and developers,</div>
<div><br>
</div>
<div>I am using Wien2k version 19.2 in scientific linux 7.5
using intel compilers (2018).</div>
<div><br>
</div>
<div>I am trying to wannierize f-electron system with
antiferromagnetic magnetic ordering using w2w version 2.0 in
the presence of SOC.</div>
<div><br>
</div>
<div>After self-consistent calculations, these are the steps I
am following for the wannierisation:</div>
<div><br>
</div>
<div>init_w2w (to write case.klist, case.inwf, case.win etc)</div>
<div><br>
</div>
<div> x lapw1 -up -p<br>
x lapw1 -dn -p<br>
x lapwso -up -orb -p</div>
<div><br>
</div>
<div>x w2w -so -up -p --> segmentation fault here<br>
</div>
<div>x w2w -so -dn -p --> segmentation fault here<br>
</div>
<div>..........</div>
<div><br>
</div>
<div>Everything works perfectly if I use small kmesh (about 100
kpoints) for the wannierisation.</div>
<div>I have about 50 bands to wannierize. <br>
</div>
<div>When I increase the number of kpoints, w2w crashes giving
segmentation fault.</div>
<div><br>
</div>
<div>I found that w2w can write case.mmn and case.eig with no
problems but the seg fault occurred while writing case.amn.</div>
<div>I confirmed the following hoping that it could help in the
debugging process:</div>
<div><br>
</div>
<div>1) If I decrease the number of bands to wannierize, the
number of kpoints in the wannierisation can be slightly
increased without seg fault.<br>
</div>
<div>2)The problem persists without -so and -p (i.e. without
parallel calculation) flag.<br>
</div>
<div><br>
</div>
<div>In my opinion, there are some hard coded array size
value(s) in the w2w program in amn/mmn subroutines which give
segmentation fault when the number of
projections*bands*kpoints exceeds that value.</div>
<div>This was confirmed by doing calculations in a simpler
system like silicon with a large number of kpoints and bands.</div>
<div><br>
</div>
<div>I tried looking into the w2w source files and found few
hard coded values.</div>
<div>However, I am hesitant to make changes because I am worried
this could ruin other things.</div>
<div><br>
</div>
<div>
<div>This problem is similar to the one posted last year:<br>
</div>
<div><a
href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18896.html"
moz-do-not-send="true">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18896.html</a></div>
<div>which was not solved.<br>
</div>
</div>
<div>I would greatly appreciate your suggestion/feedback
regarding this problem. </div>
<div>You could also guide me to the right subroutines if you
know the details of the code.</div>
<div><br>
</div>
<div>Thank you.</div>
<div><br>
</div>
<div>Sincerely,</div>
<div>Niraj Aryal</div>
<div>Research Associate</div>
<div>Brookhaven National Lab.</div>
<div>Upton, NY<br>
</div>
</div>
</blockquote>
<blockquote type="cite"
cite="mid:CAKGiQ6u=+AoqWXRgxif8nN8cjR=apNwUNzDeKRtV+wxhNU-fBQ@mail.gmail.com"></blockquote>
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