[Wien] spin orbit coupling

[Robert Laskowski]

only magnetization along quantization axis (z component of the magnetic moment in this frame)
is calculated. During scf mz is converge, mx, my are not determined. From cycle to cycle
they are set to zero. Thus setting the direction of quantization axis is nearly
equivalent to  constraining the moment along mz. 

regards

Robert

On Sunday 04 April 2010, Gerhard Fecher wrote:
> you do not set a direction for the magnetisation, SO does not need a magnetization it emerges from the coupling of the large and small components of the Dirac equation,
> you select a quantization axis.
> 
> 
> Ciao
> Gerhard
> 
> ====================================
> Dr. Gerhard H. Fecher
> Institut of Inorganic and Analytical Chemistry
> Johannes Gutenberg - University
> 55099 Mainz
> ________________________________________
> Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von shamik chakrabarti [shamikphy at gmail.com]
> Gesendet: Sonntag, 4. April 2010 06:51
> An: A Mailing list for WIEN2k users
> Betreff: [Wien] spin orbit coupling
> 
> Dear Wien2k users,
> 
>                             I have a basic question regarding spin-orbit coupling. To implement this we set the magnetization direction (say 001) in case .inso. My question is which magnetization is this corresponds to?
> 
> as far as I know spin-orbit spliiting occure in the core states due to the interaction of magnetic field felt by electron in its rest frame (due to nucleus electric field and electron motion) and the spin magnetic moment of the electron. Any response will be appreciated. Thank you in advance.
> 
> with regards,
> 
> Shamik Chakrabarti
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> 
> 


-- 
Dr Robert Laskowski

Vienna University of Technology, 
Institute of Materials Chemistry, 
Getreidemarkt 9/165-TC, A-1060 Vienna

tel. +43 1 58801 15675
Fax  +43 1 58801 15698