[Wien] orbital moment ?

[susanta mohanta]

Dear Prof. Blaha and Wien2K users,

      I am working on single Fe impurity in some sp metals.
I am getting Orbital moment almost zero in GGA+U calculation
always, whereas Orbital polarization gives L~ 2. Is it necessary
to do orbital polarization for single impurity in sp metals ? The orbital
moment of Fe in transition metal hosts vanishes due to crystal field
effects. My question is where one should go for orbital polarization
calculation especially ?


with sincere regards
susanta
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