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
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