<div dir="ltr"><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">1) What version of Wien2k are you using?</div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">2) What does "cat *.error" show?</div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000"><br></div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">This almost certainly has nothing to do with -ec, k-points. Changing ulimit is obsolete (unless you are using an obsolete version of Wien2k). This might be an error in mixer, but is more likely to be a setup error. However, without more information it is not possible to say (yet).</div></div><br><div class="gmail_quote"><div dir="ltr">On Thu, Oct 4, 2018 at 4:32 PM Eric Kenney <<a href="mailto:kenneyef@bc.edu">kenneyef@bc.edu</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
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<div>I'm having an issue with segmentation faults during LAPW cycles. I keep getting segmentation faults after running a standard run_lapw command:</div>
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<div><span style="font-family:monospace,monospace">run_lapw -ec 0.001<br>
LAPW0 END<br>
LAPW1 END<br>
LAPW2 END<br>
CORE END<br>
forrtl: severe (174): SIGSEGV, segmentation fault occurred<br>
Image PC Routine Line Source
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mixer 00000000004827DD Unknown Unknown Unknown<br>
libpthread-2.12.s 00000032F8C0F7E0 Unknown Unknown Unknown<br>
mixer 0000000000415054 MAIN__ 999 mixer.F<br>
mixer 000000000040475E Unknown Unknown Unknown<br>
<a href="https://urldefense.proofpoint.com/v2/url?u=http-3A__libc-2D2.12.so&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=_GDrA5gqSzwOUAk1SVsST692GzqxkO1n72mdGQGj3Yg&s=5C-9xGUj4eezgpBLcDSWyPjOahdmBgTkuZNTguIq8YQ&e=" target="_blank">libc-2.12.so</a>
00000032F841ED1D __libc_start_main Unknown Unknown<br>
mixer 0000000000404669 Unknown Unknown Unknown</span><br>
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> stop error</div>
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<div>Naturally, I've been going through the mailing list and trying to deduce what the issue here is. The error occurs for a large range of RKmax values (5-8) and a large range of K mesh values (1000-10000). It occurs for -ec 0.001 to -ec 0.0000001, giving
a large range on convergences. I've tried ulimit, but my cluster does not appear to have that command installed, nor do I think it is the issue.<br>
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<div>Interestingly, I haven't had this issue in the past with other lattices. This lattice is NaMnO2 in the B2/m setting; imported straight from a .cif file from Springer Materials. I've done x nn, x sgroup and, x symmetry all manually, and there seems to
be no obvious issues here. For reference, the lattice parameters are as follows:</div>
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<div><span style="font-family:monospace,monospace">a=10.720416 b=11.929841 c=5.397058 90.000000 90.000000 122.340000</span></div>
<div><span style="font-family:monospace,monospace">NA X=0.50000000 Y=0.50000000 Z=0.50000000<br>
Mn X=0.00000000 Y=0.00000000 Z=0.00000000</span></div>
<div><span style="font-family:monospace,monospace">O X=0.50170000 Y=0.22940000 Z=0.00000000</span></div>
<div><span style="font-family:monospace,monospace">4 atoms per unit cell.<br>
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<div><span style="font-family:monospace,monospace"><font face="arial,helvetica,sans-serif">Thank you, and have a nice day!</font></span><br>
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</blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr" class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><span style="font-size:12.8px">Professor Laurence Marks</span><br></div><div dir="ltr"><span style="font-size:12.8px">"Research is to see what everybody else has seen, and to think what nobody else has thought", </span><span style="font-size:12.8px">Albert Szent-Gyorgi</span><br><a href="http://www.numis.northwestern.edu" target="_blank">www.numis.northwestern.edu</a> ; <span style="font-size:12.8px">Corrosion in 4D: </span><a href="http://MURI4D.numis.northwestern.edu" style="font-size:12.8px" target="_blank">MURI4D.numis.northwestern.edu</a><div><span style="font-size:12.8px">Partner of the CFW 100% program for gender equity, </span><a href="http://www.cfw.org/100-percent" style="font-size:12.8px" target="_blank">www.cfw.org/100-percent</a></div><div>Co-Editor, Acta Cryst A</div></div></div></div></div></div></div></div></div></div></div>