Re: [Wien] Reg: Fixed spin moment calculations

Dear Peter Blaha Sir, Thank you very much for your replay. For my system there is no experimental or theoretical proof as it is a magnet. But in my calculations i got minimum energy in magnetic case with magnetic moment 1.95 bohr magneton. I want to confirm that this magnetic moment is correct

[Wien] FM + SOC + spin quantization axis

Dear All, When doing only SOC calculation, one defines the spin quantization axis when running initso. But how about FM + SOC? All is good as long as one plots spin projected on the magnetization easy axis. But how to e.g. define magnetization along 001 and plot spin projected on 100? I hope

Re: [Wien] FM + SOC + spin quantization axis

Hi, for that you need to compute whole spin density matrix, from it you can extract all components of the spin magnetization. However spin collinear code computes only diagonal part of the matrix, therefore only z component can be determined. To get x and y you would have to go for non