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 > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- 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/ --------------------------------------------------------------------------
