[Wien] Magnetic moment in LDA+U

Stefaan Cottenier Stefaan.Cottenier at fys.kuleuven.ac.be
Thu Jan 13 10:37:27 CET 2005


>        Can anybody tell me that the magnetic moment written in the 'scf'
> file is the sum of spin magnetic moment and orbital magnetic moment or it
> is just the spin magnetic moment. In my case i found that the difference
> of up and down spin is larger than the total moment in the cell. So it
> seems it is the sum of spin and orbital moment. Is it correct ?

No, :MMIxxx is the spin magnetic moment only. The orbital moment is found
under :ORBxxx (printed only if LDA+U is used, but indirectly available from
lapwdm (1 3) in other situations).

Stefaan




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