[Wien] orbital moment

[Md. Fhokrul Islam]

Hi Prof Blaha,

     Thank you for your suggestions on orbital moment of the empty states and
I am working on it now. But I have still problem with the interpretation of up and 
down orbital moments in the case.scfdmup file. I followed your suggestion and
have calculated orbital moment with 'method 1' after 2nd scf cycle but I have got 
exactly the same result. So I couldn't figure out the correspondence between 
method 1 and method 2 as I mentioned in my previous email (below).

case.scfdmup:

 Spin-polarized + s-o calculation, M||  0.000  0.000  1.000
  Calculation of <X>, X=c*Xr(r)*Xls(l,s)
  Xr(r)    =           I
  Xls(l,s) = L(dzeta)
  c=  1.00000
  atom      L        up              dn           total
:XOP006  2    -0.00008     0.02528     0.02519     0.00000

I think there may be some confusion about my earlier question. My question was
what these up and down in case.scfdmup file means? Does it mean lapwdm is
calculating orbital moment operator parallel (up) and anti-parallel (down) to
magnetization direction? 

Thanks again for your help.

Fhokrul

    



> Date: Tue, 3 May 2011 07:30:10 +0200
> From: pblaha at theochem.tuwien.ac.at
> To: wien at zeus.theochem.tuwien.ac.at
> Subject: Re: [Wien] orbital moment
> 
> 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
> -----------------------------------------
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