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 nju...@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
*********************************************************************************
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