[Wien] WIEN2k Questions: Volume Optimization and Fermi Surfaces

[Peter Blaha]

> *1*. 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?
>
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.
> *2*.  I calculate fermi surface, for spin orbit coupling, using the 
> following command in my slurm job script to run parallel with:
> *x lapw1 -p
> *
> *x lapwso -p
> x lapw2 -so -p -fermi*
> 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.
>
xcrysden always uses     case.output1.  So you have to fake it and    cp 
case.outputso case.output1

(assuming non-parallel calc., otherwise you need to concatenate the 
*putso_1/2/3.... files into one.


> 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.
>
> Thank you so much for your advice and time.
>
> Karma, PhD student
> Theory of Condensed Matter Physics
> University of Groningen, Netherlands
>
>
>
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-- 
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Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email:peter.blaha at tuwien.ac.at           
WWW:http://www.imc.tuwien.ac.at       WIEN2k:http://www.wien2k.at
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