[Wien] SOC value \zeta

[Gavin Abo]

Should it helpful to you, below is something I came across when 
searching in some of my old notes on WIEN2k.


*5/7/2016 WIEN2k Notes*

WIEN2k articles on the 'artificial' adjustment of the spin orbit 
coupling strength, xi, using the speed of light, c (i.e., xi ∝ c^-2):

C. Zeng, et al., "Linear magnetization dependence of the intrinsic 
anomalous Hall effect", http://arxiv.org/abs/cond-mat/0606354v1
Y. Yao, et al., "First Principles Calculation of Anomalous Hall 
Conductivity in Ferromagnetic bcc Fe", 
http://arxiv.org/abs/cond-mat/0307337v2

Hso = xi*(S dot L)

where

xi = hbar/(2*M*c^2)*1/r*dV/dr [ 
http://www.wien2k.at/reg_user/textbooks/novak_lecture_on_spinorbit.pdf 
(equation 28) ]

Spin orbit coupling strength is not an external WIEN2k input [ 
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg06559.html 
] or output parameter [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09672.html 
].

Hack Method 1: 
https://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg08972.html
Hack Method 2: 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12321.html


Kind Regards,

Gavin

WIEN2k user


On 8/16/2023 3:20 PM, Samolyuk, German D. via Wien wrote:
> Dear colleagues,
>
> I'm running wien2k version WIEN2K_19_LI on linux cluster. The goal is 
> to analyze magnetic anisotropy energy in YCo_5 intermetallic.
>
> As it was explained in few presentation discussing SOC implementation 
> in wien2K it's added in following form
>
> \zeta ({\vec \sigma}{\vec l}), where \zeta = 1/(2Mc^2) 1/r^2 dV/dr.
>
> Question: is it possible to output value \zeta for each atom, orbital 
> moment?
>
> I cant find it in output files and was not able to find following  
> discussion in archive.
>
> Thank you,
>
> German
>
> Dr. German D Samolyuk
> Materials Theory Group
> Materials Science & Technology Division
> Oak Ridge National Laboratory
> Post Office Box 2008
> Oak Ridge, TN 37831-6138
> (865) 241-5394
> (865) 241-3650 (FAX)
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