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<p><font face="Times New Roman">There have been several fixes and
improvements to WIEN2k for spin orbit calculations since version
17.1 as seen in the updates list:<br>
<br>
<a class="moz-txt-link-freetext" href="http://susi.theochem.tuwien.ac.at/reg_user/updates/">http://susi.theochem.tuwien.ac.at/reg_user/updates/</a><br>
<br>
It is likely highly recommended to use the WIEN2k 19.1 as well
as apply the fixes described in the mailing list archive. <br>
<br>
I have the mailing list links to the spin orbit fixes (for
init_so_lapw and hfpara_lapw) listed in the README at:<br>
<br>
<a class="moz-txt-link-freetext" href="https://github.com/gsabo/WIEN2k-Patches/tree/master/19.1">https://github.com/gsabo/WIEN2k-Patches/tree/master/19.1</a></font><br>
</p>
<div class="moz-cite-prefix">On 10/2/2019 7:26 AM, Paresh Rout
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CAHPi6+rprZe-B6sF-8JNVpyNkTXX5vx8=AA+BrBPDriXo9OXHw@mail.gmail.com">
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<div>Dear all,</div>
<div>I am doing SOC calculation in wien2k_17. I am getting some
error in between SCF calculation (around 9th or 10th cycle) as
below. </div>
<div><br>
</div>
> lapw2 -up -p -c -so (13:21:14) running LAPW2 in
parallel mode<br>
** LAPW2 crashed!<br>
0.100u 0.064s 0:03.96 4.0% 0+0k 422+352io 8pf+0w<br>
error: command
/sw/xc40cle6/wien2k/17.1/cle6.05_intel18.0.1.163/wien2k-17.1/lapw2cpara
-up -c -so uplapw2.def failed<br>
<br>
> stop error
<div><br>
<div>
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data-smartmail="gmail_signature">
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<div> Could you please help me out with this? </div>
<div><br>
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<div>Best regards,</div>
<div>Paresh</div>
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<div>Paresh Chandra Rout</div>
<div>Postdoctoral Researcher</div>
<div>King Abdullah University of Science and
Technology (KAUST)<br>
</div>
<div>
<div>Thuwal 23955-6900</div>
<div>Kingdom of Saudi Arabia<br>
</div>
<div>Mobile: +966 565671754</div>
<div>Email address: <a
href="mailto:paresh.rout@kaust.edu.sa"
target="_blank" moz-do-not-send="true">paresh.rout@kaust.edu.sa</a></div>
</div>
<div>3231-WS13<br>
</div>
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