[Wien] spin-obital coupling (LSDA+SO)

[蔡 孟秋]

Dear Stefaan:
 
Thank you very much for your help!

Should I select the Bi and Ni atom for the SO-calculation in my case for 
BiNiO3 since the Bi have 6p orbital and I am interested in the orbital 
properties of Ni ?

Sincerely yours,
Meng_qiu Cai


>
> > Now I perform the calculation of spin-orbit (so) couple for the first
> > time with the WIEN2k_07. I meet with some problem. I checked thr
> > previous mail about the SO-calculation in the mail-list, but I do not
> > solve it. In the prior mail, Someone memtioned that one should select
> > the as possible required E-range in case.inso file
>
>Not in case.inso, but in case.in1 -- it is the EMAX parameter that
>should be increased (in steps of 0.5 Ry, for instance), and convergence
>of spin-orbit related properties should be monitored as a function of
>EMAX. A typical value is 3.0 Ry, but higher values (5-6) might be needed
>sometimes.
>
> > and considered the SO-calculations only for heavy atoms.
> > I wonder that which element should be considered for SO-calculation
> > and how to select the E-range in the case.inso file.
>
>Beyond Xe is heavy, but if you are interested in orbital properties
>(e.g. the orbital moment of a 3d transition metal) you need spin-orbit
>also for lighter elements.
>
>For the problem underneath: your procedure and resulting case.struct
>seems correct. Segmentation faults are often machine dependent, search
>the mailing list. Also, try it without RLO's first.
>
>Stefaan
>
> > Moreover, I run the example of BiNiO3 with SO-calculation and meet
> > with some problem.
> > My procedure of alculation is as follows:
> >

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