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

njudyp at sina.com njudyp at sina.com
Wed Nov 27 08:53:29 CET 2013


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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