[Wien] About orbital magnetic moment in LSDA+SO calculation

Stefaan Cottenier Stefaan.Cottenier at fys.kuleuven.ac.be
Sat Oct 11 11:28:10 CEST 2003


 
>         Where can I find the spin and orbital magnetic moment
> after the SCF convergency of LSDA+SO calculation?

The spin moment is always in :MMI.

The orbital moment is in :ORB if LDA+U is used. In all other cases, 
you have to run lapwdm after reaching convergence (just a few seconds):

x lapwdm (+ exactly the same switches as you find after lapw in your 
case.dayfile)

The output of lapwdm depends on the parameters in the last line of 
case.indm(c): '0 0' gives the spin and orbital moments in 
case.scfdmup, together with much other information. '1 3' gives just 
the orbital moment.

You need to run lapwdm only for -up.

Make sure to use the very latest version, in order to avoid a recently 
corrected bug.

Stefaan




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