[Wien] WIEN2k Questions: Volume Optimization and Fermi Surfaces

[Tenzin, K.]

Hello
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:

*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?

*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 -px 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.

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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