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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