[Wien] external magnetic field using orb with spin-orbit interaction

[Peter Blaha]

You miss the physics of spin-orbit interaction.

Spin-orbit MIXES spin-up and dn (spin is no longer a good quantumnumber).

This means that each eigenvalue will contain contributions of spin-up 
AND spin-dn. In many cases one spin will dominate, but they can also be 
completely mixed.

Of course, one can still project spin-up and dn out and this is done in 
WIEN2k.
The amount of spin-up and dn for each eigenvalue can be found in the 
case.norm* files.

Regards

PS: I don't understand your procedure. When you do runsp_c_lapw, you 
FORCE spin-up and dn to be the same. Once you have a non-spinpolarized 
density, it is very hard to get back to a magnetic state (except when 
the runsp_c scf cycle is not done to full convergence).

So how could you find some splitting of spin-up and dn states ???

And what U did you use (for which elements/states ??)

On 9/29/20 11:47 AM, Mikhail Nestoklon wrote:
> Dear wien2k community,
> I am trying to estimate the g-factors in bulk semiconducting material. 
>  From the mail list and user guide I learned that orb may be used for 
> this purpose (as discussed in beginning of this thread [1] and in 
> section 7.4 of UG).
> Using the GaAs as a reference semiconductor I do the following steps 
> (case.inorb and case.indmc files are more or less the same as in [1]):
> $ init_lapw -b -vxc 13 -sp
> $ runsp_c_lapw
> $ init_so_lapw
> $ runsp_lapw -so -orb
> In the end of this procedure I indeed see some splitting of spinup and 
> spindown states in conduction band which corresponds to g-factor about 2 
> in the files case.energydn and case.energyup. But, as far as I 
> understand, these results are before lapwso (i.e., without spinorbit 
> interaction). In particular, for the valence band these numbers are 
> completely useless. My expectation was that files "case.energysodn" 
> and "case.energysoup" should have the energies of spinup and spindown 
> states with spinorbit. However, these files are equivalent (only some 
> mysterious numbers in first two lines are slightly different).
> Am I doing something wrong or some additional steps needed to extract 
> energies with spin-orbit interaction?
> Thank you in advance.
> [1] https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg13399.html
> Sincerely yours,
> Mikhail Nestoklon
> 
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
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