[Wien] spin and orbital moment of vanadium

[Pavel Novak]

Dear Zhijian WU,

I recommend first to run the calculation without U (then L and S should 
be antiparallel) and only after it converged switch on the correlation. 
The reason is that LDA+U stabilizes the occupied states. If you switch it 
on from the beginning there is a danger that incorrect states will be 
stabilized.

Regards
Pavel

On Tue, 3 Nov 2009, Zhijian WU wrote:

> Dear Wien2k users,
> 
> Recently, we calculated (spin-polarised calculations plus spin-orbit coupling and electron correlation U on vanadium) the spin and orbital moments of vanadium in a transition metal oxides. The valence state of vanadium can be assigned as +2, thus leaving the electronic configuration d^3 for vanadium. From our calculations, it is suprisingly found that the orbital moment paralells with spin moment, which violates the Hund's rule (which states that they should be antiparallel for less than half filled d orbitals). We doubt that something is wrong during our calculations, but can not figure out where or why.
> 
> Any hint or clue?
> 
> Thanks a lot for your inputs.
> 
> Regards,
> 
> Zhijian
> 
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