[Wien] A question on spin-orbit calculations

[Peter Blaha]

For a Magnetization in (001) the angles theta and phi are both 0.0

Am 16.05.2011 10:05, schrieb Jyoti:
> Dear WIEN2K users and dear Prof. Blaha,
>
>
> I have a small question regarding spin-orbit calculations. In order to implement spin-orbit effects, one generates a case.inso file after first getting the ususal SREL calculation
> done. Now,given below is a case.inso file for hcp Hf, generated by using default settings by invoking the command initso_lapw .
>
>
> WFFIL
> 4 0 0 llmax,ipr,kpot
> -10 1.5 Emin, Emax
> 0 0 1 h,k,l (direction of magnetization)
> 1 number of atoms with RLO
> 1 -2.16 0.002 CONT atom-number, E-param for RLO
> 0 0 number of atoms without SO, atomnumbers
>
>
> After running the scf cycle using run_lapw -so command I observed that spin-orbit eigenvalues are written in the scf file. But above the spin-orbit eigenvalues, there is a line
> saying "0.0 0.0 angle (M,z), angle (M,x) deg", I am not understanding the meaning of
> this line in the context of above inso input file. Given below are a few lines from the scf output which show the presence of this line :
>
>
>
> 0.0 0.0 angle (M,z), angle (M,x) deg
> RELATIVISTIC LOs:
> on atom 1 e( 1 )= -2.48899999999995
>
>
> SPIN-ORBIT EIGENVALUES:
> K= 0.00000 0.00000 0.00000 1
>
>
>
>
> Could you please share with me the meaning of this line. Thank you very much for your support and time.
>
> Thanks,
> With Regards,
> Jyoti
>
>
>
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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