[Wien] SOC+sp problems

[Peter Blaha]

spin-orbit includes of course everything.

Maybe your internal field is in opposite direction ("negative 
spin-moment" on that atom).

I would need more info what you have done and how you got the information.

Am 5/17/22 um 15:44 schrieb Ruoshi Jiang:
> Dear experts and users,
> 
> I am a little confused about the SOC + spin polarized case. If the SOC 
> treatment is like the quantum mechanics, the Zeeman effect will split 
> the energy level from p3/2 to  -3/2, -1/2, 1/2, 3/2(the energy from low 
> level to high level) when I put the field to (0 0 1) direction.
> 
> However, I got the reverse result,  the p3/2 split to  3/2, 1/2, -1/2, 
> -3/2(low energy to high energy).
> 
> So what’s the treatment of wien2k package about the SOC + sp case. Is 
> the sp only have the effect on the spin part without including the 
> orbital part like the Zeeman term?
> 
> Looking forward to your reply.
> 
> Best Regards,
> 
> Rossie
> 
> 
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-- 
Peter Blaha, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300          Email: peter.blaha at tuwien.ac.at
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