[Wien] LSDA+U+SOC

[杨柯]

Dear Blaha and others,

I'm doing a t2g2 system. I have a problem that the total energy at the xy1xz1 is bigger than the xz1yz1 about 40 meV in LSDA+U.
But the energy is now about 20meV when I plus SOC in this system at xy1xz1 and the orbital moment about 1 uB is observed and there are no orbital moment in the case xz1yz1 of course.  This looks weird because the energy must be larger than 40 meV when there have a SOC couping. I already test the Kpoints and Ecut. The results is the same. 



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Yours sincerely,

Ke Yang 

Department of Physics, Fudan University
Handan Road 220, Shanghai 200433, China
Email: keyang15 at fudan.edu.cn






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