[Wien] spin orbit coupling

[shamik chakrabarti]

Dear Robert Laskowski Sir,

                                      Thank you for your reply. Now it is
clear to me. Thank you very much.

with regards,

Shamik Chakrabarti

On Sun, Apr 4, 2010 at 7:08 PM, Robert Laskowski <
rolask at theochem.tuwien.ac.at> wrote:

> 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
> > _______________________________________________
> > Wien mailing list
> > Wien at zeus.theochem.tuwien.ac.at
> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> >
> >
>
>
> --
> 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
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
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