[Wien] Some questions about SPIxxx

[tran at theochem.tuwien.ac.at]

The meaning of :SPIxxx is different for non-SO and SO calculations.

For non-SO calculations, :SPIxxx is the number of d (or f) electrons of
one spin multiplied by 1 or -1 (actually the sign is wrong for one of
the spin).

For SO calculations, :SPIxxx is the difference between up and down of
d (or f) electrons.

:MMIxxx is the difference between up and down of all electrons inside
the atomic sphere xxx.


On Mon, 5 Sep 2011, butz1004 wrote:

> Dear WIEN2k users,
> 
> Can I ask you some questions about spin moment(:SPIxxx)?
> I calculated for a material containing Rh atoms, and got the results of its FM & AFM state.
> 
> 
> The LDA+SOC+U magnetic results are below.
> 
> FM ( 002: Rh )
> :MMI002: MAGNETIC MOMENT IN SPHERE 2 = 0.36504
> :ORB002: ORBITAL MOMENT: 0.00000 0.00000 0.09114 PROJECTION ON M 0.09114
> :SPI002: SPIN MOMENT: 0.00000 0.00000 0.36391 PROJECTION ON M 0.36391
> 
> AFM ( 011: Rh up, 012: Rh dn )
> :MMI011: MAGNETIC MOMENT IN SPHERE 11 = 0.00000
> :ORB011: ORBITAL MOMENT: 0.00000 0.00000 0.00002 PROJECTION ON M 0.00002
> :SPI011: SPIN MOMENT: 0.00000 0.00000 0.00001 PROJECTION ON M 0.00001
> :MMI012: MAGNETIC MOMENT IN SPHERE 12 = -0.00001
> :ORB012: ORBITAL MOMENT: 0.00000 0.00000 -0.00001 PROJECTION ON M -0.00001
> :SPI012: SPIN MOMENT: 0.00000 0.00000 0.00001 PROJECTION ON M 0.00001
> 
> 
> I have also the LDA+U resluts for the AFM calculation.
> 
> AFM ( 011: Rh up, 012: Rh dn )
> :MMI011: MAGNETIC MOMENT IN SPHERE 11 = 0.00000
> :ORB011: ORBITAL MOMENT: 0.00000 0.00000 0.00000 PROJECTION ON M 0.00000
> :SPI011: SPIN MOMENT: 0.00000 0.00000 -3.16825 PROJECTION ON M -3.16825
> :MMI012: MAGNETIC MOMENT IN SPHERE 12 = 0.00000
> :ORB012: ORBITAL MOMENT: 0.00000 0.00000 0.00000 PROJECTION ON M 0.00000
> :SPI012: SPIN MOMENT: 0.00000 0.00000 -3.16826 PROJECTION ON M -3.16826
> 
> 
> In the LDA+SOC+U calculations, the values of MMIxxx and SPIxxx are very similar.
> However, LDA+U results give extremely different values. ( MMI011: 0.00000, SPI011: -3.16825 )
> 
> 
> There are two questions I have:
> 
> 1. The LDA+U calculated SPIxxx results are possible?
> (The values of SPIxxx are too different from that of MMIxxx.)
> (In spite of their opposite initial polarization and nonmagnetic outcomes, both Rh atoms show negative spin moments.)
> 
> 2. What is the exact meaning of SPIxxx(SPIN MOMENT)?
> (I know that MMIxxx is the spin magnetic moment and ORBxxx is the orbital moment, but SPIxxx is ...?)
> 
> Thank you for reading this mail.
> Any response in this regard will be very helpful for me.
> 
> With best regards
> 
> Kyohn
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