Dear Robert Laskowski Sir,<div><br></div><div> Thank you for your reply. Now it is clear to me. Thank you very much.</div><div><br></div><div>with regards,</div><div><br></div><div>Shamik Chakrabarti <br>
<br><div class="gmail_quote">On Sun, Apr 4, 2010 at 7:08 PM, Robert Laskowski <span dir="ltr"><<a href="mailto:rolask@theochem.tuwien.ac.at">rolask@theochem.tuwien.ac.at</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">
only magnetization along quantization axis (z component of the magnetic moment in this frame)<br>
is calculated. During scf mz is converge, mx, my are not determined. From cycle to cycle<br>
they are set to zero. Thus setting the direction of quantization axis is nearly<br>
equivalent to constraining the moment along mz.<br>
<br>
regards<br>
<br>
Robert<br>
<div><div></div><div class="h5"><br>
On Sunday 04 April 2010, Gerhard Fecher wrote:<br>
> 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,<br>
> you select a quantization axis.<br>
><br>
><br>
> Ciao<br>
> Gerhard<br>
><br>
> ====================================<br>
> Dr. Gerhard H. Fecher<br>
> Institut of Inorganic and Analytical Chemistry<br>
> Johannes Gutenberg - University<br>
> 55099 Mainz<br>
> ________________________________________<br>
> Von: <a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">wien-bounces@zeus.theochem.tuwien.ac.at</a> [<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">wien-bounces@zeus.theochem.tuwien.ac.at</a>] im Auftrag von shamik chakrabarti [<a href="mailto:shamikphy@gmail.com">shamikphy@gmail.com</a>]<br>
> Gesendet: Sonntag, 4. April 2010 06:51<br>
> An: A Mailing list for WIEN2k users<br>
> Betreff: [Wien] spin orbit coupling<br>
><br>
> Dear Wien2k users,<br>
><br>
> 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?<br>
><br>
> 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.<br>
><br>
> with regards,<br>
><br>
> Shamik Chakrabarti<br>
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><br>
><br>
<br>
<br>
</div></div>--<br>
Dr Robert Laskowski<br>
<br>
Vienna University of Technology,<br>
Institute of Materials Chemistry,<br>
Getreidemarkt 9/165-TC, A-1060 Vienna<br>
<br>
tel. +43 1 58801 15675<br>
Fax +43 1 58801 15698<br>
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