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<p>It looks like what you have reported affects WIEN2k 17.1 - 19.1.
Have you tried changing SRC_orb\init.f followed by recompiling to
see if that fixes the problem or not? In other words, you might
just need to change i3 to i4 [1].<br>
</p>
<p> write(12,<font color="#0000ff">198</font>)<font
color="#ff0000">nmod,nup,natorb</font>,Bexten,spin(nup)<br>
</p>
<p><font color="#0000ff">198</font> format(<font color="#ff0000">3i3</font>,e14.6,'
nmod, nsp, natorb,', &<br>
' muB*Bext (Ry), spin ',a4)<br>
</p>
<p><font color="#0000ff">198</font> format(<font color="#ff0000">i3,i4,i3</font>,e14.6,'
nmod, nsp, natorb,', &<br>
' muB*Bext (Ry), spin ',a4)<br>
</p>
<p>[1]
<a class="moz-txt-link-freetext" href="https://software.intel.com/en-us/fortran-compiler-developer-guide-and-reference-format-specifications">https://software.intel.com/en-us/fortran-compiler-developer-guide-and-reference-format-specifications</a><br>
</p>
<div class="moz-cite-prefix">On 11/13/2019 4:49 PM, Hernandez, Sarah
Christine wrote:<br>
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<blockquote type="cite"
cite="mid:04e01de478674f59b596cc4ad58f39b5@lanl.gov">
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<p class="MsoNormal">Hello!<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">I wanted to bring to your attention a bug
in WIEN2k. I haven’t upgraded to the newest version and maybe
this has been fixed, but I would like to bring it to your
attention. I am currently using version 17.1.
<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">I have been trying to run a 107 atom system
with SOC and orbital polarization. When the “x orb –up” and “x
orb –dn” commands are invoked the *.vorbup and *.vorbdn files
read at the top “2 1107 0.000000E+00 nmod, nsp, natorb,
muB*Bext (Ry), spin up” and ”2 -1107 0.000000E+00 nmod, nsp,
natorb, muB*Bext (Ry), spin down,” respectively. This can
easily be fixed if there is a space between the 1 and 107,
such that it reads “2 1 107 0.000000E+00 nmod, nsp, natorb,
muB*Bext (Ry), spin up.” I have tried this small fix and I am
able to finish the SCF cycle without getting an error in
lapwso –up -orb, but it is bothersome to fix it every time
before it reaches lapwso –up –orb.<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Please let me know if this has been fixed
in the most updated version 19.1, if you will consider fixing
this in a future version, or if there is another fix instead
of me manually putting in the space while it is running.<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Thank you,<o:p></o:p></p>
<p class="MsoNormal">Sarah Hernandez <o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Sarah C. Hernandez, Ph.D.<o:p></o:p></p>
<p class="MsoNormal">Los Alamos National Laboratory<o:p></o:p></p>
<p class="MsoNormal">MST-16: Nuclear Materials Science<o:p></o:p></p>
<p class="MsoNormal">P.O. Box 1663 MS E574<o:p></o:p></p>
<p class="MsoNormal">Los Alamos, NM 87545<o:p></o:p></p>
<p class="MsoNormal">Office: 505-667-9520<o:p></o:p></p>
<p class="MsoNormal">Cell: 505-500-2788</p>
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