[Wien] SOC value \zeta

[Peter Blaha]

In addition:  The orbital momet can be obtained by lapwdm. See UG.

Am 17.08.2023 um 06:41 schrieb 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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-- 
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300
Email: peter.blaha at tuwien.ac.at    WIEN2k: http://www.wien2k.at
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