[Wien] WIEN2k Questions: Volume Optimization and Fermi Surfaces

[Gavin Abo]

Regarding 1, you may want to look at past posts with good advice related 
to that:

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17074.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg02246.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14814.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19181.html

Regarding 2, you might find helpful past posts related to that too. For 
example:

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg02052.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18107.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17847.html


On 5/10/2022 3:02 PM, Tenzin, K. wrote:
> 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 -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.
>
> 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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20220510/f4acb80e/attachment.htm>