Re: [Wien] Non-collinear magnetic moments from LAPWDM in (collinear) Wien2k

Hi, I think everything is ok. It can happen that the resulting magnetic moments point into a different direction as the principle axis defined for spin-orbit interaction. The rotij matrices are printed in case.output2up/dn and yes, your "c)" makes sense. PS: You can always break further

[Wien] problems with parallel version of run_bandplothf_lapw

Dear wien2k community, I have strange problem with results of YSPBE0 calculations with spinorbit (WIEN2k 21.1).  After lapw cycle (run_lapw -p -so -hf -redklist) I save the calculations and run ‘run_bandplothf_lapw -p -redklist -so’. I expect the energies to be in case.energyhfso file, but this

[Wien] Non-collinear magnetic moments from LAPWDM in (collinear) Wien2k

Dear Wien2k users and developers, I would be grateful for your opinion about a somewhat peculiar behavior I am getting. I calculate the electronic structure of the beta phase of uranium hydride (UH3). It has a cubic primitive cell with 8 formula units in it. There are two nonequivalent U