[Wien] LSDA+U+SO orbital moment and spin moment

[pieper]

My first guess would be that the local coordinate systems at the sites 
in question do not coincide with the crystalografic coordinate system. 
The orbitals and moments are handled in local coordinates while you 
orient the magnetization along some direction in the crystalografic 
basis. Your case.struct (the one after initso) should inform you of 
local rotation matrices.

I hope this helps...


Am 27.11.2013 08:53, schrieb njudyp at sina.com:
> Hello, everyone.
> I use wien2k with LSDA+U+SO method to calculate the AFM. And set the
> direction of magnetization in (1,0,0).
> However, I found that spin moment and orbital moment not only had x
> component but also had y component.
> At sometime, the y component was larger than x direction. My question
> is how do I select the spin moment and orbital momet?
> Should I just take the PROJECTION one or take three direction into
> consideration? And how do I determine the magnetic moment direction?
> Is the direction in the file *.inso or determined by output in
> *.scf(i.e. SPIN MOMENT: -0.25635 0.00270 0.00000 )?
> thank you very much!
> 
> ***************************************************************************
> :SPI019: SPIN MOMENT: -0.25635 0.00270 0.00000 PROJECTION ON M
> -0.25635
> :SPI020: SPIN MOMENT: 0.25636 -0.00270 0.00000 PROJECTION ON M 0.25636
> :SPI021: SPIN MOMENT: 0.25675 0.00286 0.00000 PROJECTION ON M 0.25675
> :SPI022: SPIN MOMENT: -0.25675 -0.00286 0.00000 PROJECTION ON M
> -0.25675
> :SPI023: SPIN MOMENT: 2.66505 0.00241 0.00000 PROJECTION ON M 2.66505
> :SPI024: SPIN MOMENT: -2.66505 -0.00241 0.00000 PROJECTION ON M
> -2.66505
> :SPI025: SPIN MOMENT: -2.66425 0.00239 0.00000 PROJECTION ON M
> -2.66425
> :SPI026: SPIN MOMENT: 2.66425 -0.00239 0.00000 PROJECTION ON M 2.66425
> ************************************************************************************
> 
> :ORB019: ORBITAL MOMENT: -0.03831 -0.01570 0.00000 PROJECTION ON M
> -0.03831
> :ORB020: ORBITAL MOMENT: 0.03831 0.01570 0.00000 PROJECTION ON M
> 0.03831
> :ORB021: ORBITAL MOMENT: 0.03811 -0.01582 0.00000 PROJECTION ON M
> 0.03811
> :ORB022: ORBITAL MOMENT: -0.03811 0.01582 0.00000 PROJECTION ON M
> -0.03811
> :ORB023: ORBITAL MOMENT: -0.35968 0.71525 0.00000 PROJECTION ON M
> -0.35968
> :ORB024: ORBITAL MOMENT: 0.35968 -0.71525 0.00000 PROJECTION ON M
> 0.35968
> :ORB025: ORBITAL MOMENT: 0.35830 0.71689 0.00000 PROJECTION ON M
> 0.35830
> :ORB026: ORBITAL MOMENT: -0.35830 -0.71689 0.00000 PROJECTION ON M
> -0.35830
> *********************************************************************************
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html