[Wien] orbital moment

[Peter Blaha]

Please check the scf file of the "second" method. Besides

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

You also have lines

:POM002UP:Partial ORBITAL MOMENT in global orthog. system= -0.00015 -0.00015 -0.00015
:POM002DN:Partial ORBITAL MOMENT in global orthog. system=  0.41806  0.41806  0.41806

:ORB002:  ORBITAL MOMENT:  0.41792  0.41792  0.41792 PROJECTION ON M  0.72386

Obviously, for each state (which contains spin-up AND dn components after lapwso), the
two spin-parts are projected out and the orbital moment is calculated separately for
both spin contributions.

The first method gives only the projection on M.

Am 03.05.2011 15:42, schrieb 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
>  > -----------------------------------------
>  > _______________________________________________
>  > Wien mailing list
>  > Wien at zeus.theochem.tuwien.ac.at
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>
>
>
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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