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<p>Dear Sylwia</p>
<p>I will give you a chemist answer, which appears to work properly
in many cases. <br>
</p>
<p>If you have 3d elements, the crystal field (CF) is usually larger
than SOC, thus I will do first orb, and then include SO. <br>
</p>
<p>If you have 4f elements, the SOC is usually larger than the CF,
thus I will do first SO and then add orb. <br>
</p>
<p>It is not a general recipe. It must be adapted to the system and
you have to try. <br>
</p>
<p>Best Regards</p>
<p>Xavier<br>
</p>
<br>
<div class="moz-cite-prefix">Le 20/03/2018 à 18:01, Sylwia Golab a
écrit :<br>
</div>
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Dear Mr Blaha and others,<br>
<br>
my question seems to be trivial and I am sorry about that, but I
cannot find clear answer:<br>
what should we do first: calculations with SOC (without orb) and
then include orb or calculations with orb (without SOC) and then
include SOC?<br>
<br>
Best regards,<br>
Sylwia<br>
<br>
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