[Wien] orbital moment

[Peter Blaha]

Calculate also after the second scf cycle the orbital moment with "method 1".
You will see its correspondence.

In addition, check the scf file for details. Also there the components are decomposed
into spin-up and dn.

For empty states: lapwdm uses the "weights" (occupations) from lapw2.

Thus you can eg. increase the number of electrons in case.in2c, run
x lapw2 -so -up and then lapwdm
to get the moments up to higher energies,....

Am 02.05.2011 13:13, schrieb 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
>
>
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 
-----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
-----------------------------------------