[Wien] Orbital moment

[Stefaan Cottenier]

>   I calculate orbital moment of FePt with so + op calculation
>   (k=1000,R*Kmax=7.0,Gmax=14.0,Emax=10.0)
>   (coordinate of Fe is (0 0 0) and Pt is (0.5 0.5 0.5)).
>   But calculated orbital moment of Fe is too large as follows.
>
>   Fe  0.318 (0.110, (Physical Review B 67,172407(2003)) )
>   Pt  0.047 (0.048, (Physical Review B 67,172407(2003)) )
>
>   Can anyone tell me where I am wrong?

You should not expect agreement. In the PRB you refer to, LDA+U is used. You
use orbital polarization. Both methods enhance the orbital moment with
respect to LDA, but they need not to yield identical results. LDA+U will
probably give you the better answer (if properly used). Several cases are
known where orbital polarization overestimates orbital moments, sometimes
even by a factor of 10.

Stefaan