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<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>
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This depends on your elements. For very heave elements, where SO has
a large effect, it could be necessary to do it again. For lighter
elements it is probably quite unimportant.<br>
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<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>
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<p>xcrysden always uses case.output1. So you have to fake it
and cp case.outputso case.output1</p>
<p>(assuming non-parallel calc., otherwise you need to concatenate
the *putso_1/2/3.... files into one.</p>
<p><br>
</p>
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<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>
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