Re: [Wien] WIEN2k Questions: Volume Optimization and Fermi Surfaces

*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

Re: [Wien] WIEN2k Questions: Volume Optimization and Fermi Surfaces

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

[Wien] WIEN2k Questions: Volume Optimization and Fermi Surfaces

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