[Wien] orbital moment

[Javad hashemifar]

Dear Stefaan

Thanks for your answer.
We could extract the orbital moment for our case and after calculating the
( orbital moment / spin moment ) ratio we found that it is almost half
of the corresponding experimental value. Would you (or others) kindly
tell me is there any factor of 2 hidden in the orbital moment.

Thanks in advance
Javad Hashemifar


On 11/24/06, Stefaan Cottenier <Stefaan.Cottenier at fys.kuleuven.be> wrote:
>
> > I am trying to calculate the orbital moments of atoms in a Magnetic system.
> > I have added the spin orbit correction as well as density matrix
> > calculation (with rindex=1 and lsindex=3) to my scf but in the results
> > (output and scf files) I can not find the ORBxxx parameter.
> > I would appreciate if you please tell me what is the problem?
>
> :ORBxxx is only there if LDA+U is used. For LDA+spin-orbit, run once
> 'x lapwdm -c -so -up' after your scf cycle is converged (using '1 3'
> in case.indmc, as you seem to have done), and look in case.scfdmup for
> the orbital moment.
>
> Stefaan
>
>
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-- 
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Javad Hashemifar,   Ph.D. in Physics
current:
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Fachbereich Physik, Universitat Duisburg-Essen, 47048 Dusiburg, Germany
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Physics Department, Isfahan University of Technology, 84156 Isfahan, Iran
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