[Wien] orbital moment

[Md. Fhokrul Islam]

Hi Prof. Blaha,

    I am trying to calculate orbital moments and I have couple of questions.
I have done the calculations in two different ways following the user guide.

Method 1: GGA+SO 

I setup the case.indmc file for the the atom I am interested in and run
scf cycles and

x lapwdm -c -so -up

The output file (case.scfdmup) shows

  atom      L          up            dn           total
:XOP006  2    -0.00008     0.02528     0.02519     0.00000

Method 2: GGA+U+SO

I added U to the same atom above and run scf cycle. When I grep orbital moment I get, 

:ORB006:  ORBITAL MOMENT:  0.00796  0.00000  0.00000  PROJECTION ON M  0.00796

Clearly, in the 2nd method it calculates components of orbital moment along with
projection of the moment along magnetization direction, which in my case is <100>.
My question is what it calculates in method 1? What does it mean by up/dn? Is it
calculating total moment (sum of Lx, Ly, Lz) and taking the projection parallel (up) 
and anti-parallel (dn) to magnetization direction?

My final question is how can I calculate orbital moment of empty states? Is there any
note where I can find these calculations with some detail?


Thank you,
Fhokrul


 		 	   		  
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