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<p><font face="Times New Roman">Regarding 1, you may want to look at
past posts with good advice related to that:<br>
</font></p>
<font face="Times New Roman"><a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17074.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17074.html</a></font><br>
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg02246.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg02246.html</a><br>
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14814.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14814.html</a><br>
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19181.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19181.html</a><br>
<p><font face="Times New Roman">Regarding 2, you might find helpful
past posts related to that too. For example:<br>
</font></p>
<font face="Times New Roman"><a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg02052.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg02052.html</a></font><br>
<font face="Times New Roman"><a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18107.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18107.html</a></font><br>
<font face="Times New Roman"><a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17847.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17847.html</a></font>
<p><font face="Times New Roman"><br>
</font></p>
<div class="moz-cite-prefix">On 5/10/2022 3:02 PM, Tenzin, K. wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CAGqRZbSDKmzACv1s6MiTZ-i0U1vQ-bDVWbDrVnEBEghfsnUW9w@mail.gmail.com">
<meta http-equiv="content-type" content="text/html; charset=UTF-8">
<div dir="ltr">Hello
<div>I am a new user of WIEN2k, and I am using WIEN2k_21.1 on
the slurm cluster (intel) system. I have two questions with
regard to proper usage of wien2k for DFT calculations:</div>
<div><br>
</div>
<div><b>1</b>. I performed volume optimization for different
exchange functionals (GGA and LSDA) and I got different
optimized values, which is not a surprise for me. My question
is: Do I need to perform volume optimization again after I add
spin-orbit coupling as a second variational method to proceed
with further calculations?</div>
<div><br>
</div>
<div><b>2</b>. I calculate fermi surface, for spin orbit
coupling, using the following command in my slurm job script
to run parallel with:</div>
<div><b>x lapw1 -p<br>
</b></div>
<div><b>x lapwso -p<br>
x lapw2 -so -p -fermi</b></div>
<div>But when I visualize the fermi surface/s on XCrysden
(version 1.6), it seems like I am getting fermi surfaces for
non-spin-orbit calculations only, that is XCrysden is reading
data from case.output1. Please advise me on how to properly
visualize fermi surfaces that are generated using the above
three commands.</div>
<div><br>
</div>
<div>My system is non-magnetic (so performing non-spin-polarized
calculations) and the system contains heavy atoms, so I need
to incorporate spin-orbit coupling in the calculations. </div>
<div><br>
</div>
<div>Thank you so much for your advice and time.</div>
<div><br>
</div>
<div>Karma, PhD student</div>
<div>Theory of Condensed Matter Physics</div>
<div>University of Groningen, Netherlands</div>
</div>
</blockquote>
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