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<p><font face="Times New Roman">My advice:</font></p>
<p><font face="Times New Roman">I very much recommend using WIEN2k
18.2 for SO calculations. I believe there were some serious
spin orbit calculation bugs in WIEN2k 16.1. If you want to know
more about the 16.1 bugs in detail, check the WIEN2k updates list
[1] and see what fixes were made in particular to initso_lapw,
SRC_lapwso, and SRC_symmetso in WIEN2k 17.1 and 18.1. That is
because the fixes you see in both 17.1 and 18.1 when combined are
likely the bugs that existed 16.1.<br>
</font></p>
<p><font face="Times New Roman">As stated in the WIEN2k usersguide
and previous mailing list posts, a general way the use of RLOs
is decided is by whether or not they are heavier elements with
semicore p-states </font><font face="Times New Roman"><font
face="Times New Roman">[2,3] and also if an optic calculation
will be evolved or not. That is because "x optic" does not
work with RLOs [4].</font><br>
</font></p>
[1] <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>
[2]
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg11478.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg11478.html</a><br>
[3]
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12781.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12781.html</a><br>
[4] <a class="moz-txt-link-freetext" href="http://susi.theochem.tuwien.ac.at/reg_user/limitations/">http://susi.theochem.tuwien.ac.at/reg_user/limitations/</a><br>
<br>
<div class="moz-cite-prefix">On 8/10/2018 1:52 PM, chin Sabsu wrote:<br>
</div>
<blockquote type="cite"
cite="mid:1042019669.5370583.1533930751951@mail.yahoo.com">
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sans-serif;font-size:16px;">
<div style="font-family:Helvetica Neue, Helvetica, Arial,
sans-serif;font-size:16px;">
<div><span>Hii List,</span></div>
<div><span><br>
</span></div>
<div><span>I want to apply SO with <span><span> pbe+mbj on</span></span>
a system (inorganic) which is having Cesium, Tellurium,
and Indium on Wien2k_16. For the same I am getting below
-Energy parameters <br>
</span></div>
<div><span><br>
</span></div>
<div><span>A. p-Energy parameters for Cs atom is :</span></div>
<div><br>
</div>
<span> 1 0.30 0.0000 CONT 1<br>
1 -0.66 0.0010 CONT 1<br>
<br>
B. p-Energy parameters for Te atom is :<br>
1 0.30 0.0000 CONT 1<br>
<br>
<br>
C. p-Energy parameters for I atom is :<br>
1 0.30 0.0000 CONT 1<br>
</span><span></span>
<div><br>
</div>
<div>1. May you please advice me whether I should consider RLO
for all three atoms or only for Te/I or only Cs?</div>
<div>2. Or in general how to decide whether we need to add RLO
or not?<br>
</div>
<div>I am applying SO on all these three atoms.</div>
<div><br>
</div>
<div>Any advice will be helpful.</div>
<div><br>
</div>
<div><br>
</div>
With best regards<br>
<div><br>
</div>
<div>Chin S.<br>
</div>
</div>
</div>
</blockquote>
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