[Wien] SOC+sp problems

Ruoshi Jiang ruoshijiang at sjtu.edu.cn
Tue May 17 15:44:35 CEST 2022


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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