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
*********************************************************************************
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