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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<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
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