Hi Prof. Blaha,
Thank you very much for the clarification.
Fhokrul
> Date: Wed, 4 May 2011 11:25:39 +0200
> From: pblaha at theochem.tuwien.ac.at
> To: wien at zeus.theochem.tuwien.ac.at
> Subject: Re: [Wien] orbital moment
>
> 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
> --------------------------------------------------------------------------
> 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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