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Hi Prof. Blaha,<br><br> Thank you very much for the clarification.<br><br>Fhokrul<br><br><br>> Date: Wed, 4 May 2011 11:25:39 +0200<br>> From: pblaha@theochem.tuwien.ac.at<br>> To: wien@zeus.theochem.tuwien.ac.at<br>> Subject: Re: [Wien] orbital moment<br>> <br>> Please check the scf file of the "second" method. Besides<br>> <br>> :ORB006: ORBITAL MOMENT: 0.00796 0.00000 0.00000 PROJECTION ON M 0.00796<br>> <br>> You also have lines<br>> <br>> :POM002UP:Partial ORBITAL MOMENT in global orthog. system= -0.00015 -0.00015 -0.00015<br>> :POM002DN:Partial ORBITAL MOMENT in global orthog. system= 0.41806 0.41806 0.41806<br>> <br>> :ORB002: ORBITAL MOMENT: 0.41792 0.41792 0.41792 PROJECTION ON M 0.72386<br>> <br>> Obviously, for each state (which contains spin-up AND dn components after lapwso), the<br>> two spin-parts are projected out and the orbital moment is calculated separately for<br>> both spin contributions.<br>> <br>> The first method gives only the projection on M.<br>> <br>> Am 03.05.2011 15:42, schrieb Md. Fhokrul Islam:<br>> > Hi Prof Blaha,<br>> ><br>> > Thank you for your suggestions on orbital moment of the empty states and<br>> > I am working on it now. But I have still problem with the interpretation of up and<br>> > down orbital moments in the case.scfdmup file. I followed your suggestion and<br>> > have calculated orbital moment with 'method 1' after 2nd scf cycle but I have got<br>> > exactly the same result. So I couldn't figure out the correspondence between<br>> > method 1 and method 2 as I mentioned in my previous email (below).<br>> ><br>> > case.scfdmup:<br>> ><br>> > Spin-polarized + s-o calculation, M|| 0.000 0.000 1.000<br>> > Calculation of <X>, X=c*Xr(r)*Xls(l,s)<br>> > Xr(r) = I<br>> > Xls(l,s) = L(dzeta)<br>> > c= 1.00000<br>> > atom L up dn total<br>> > :XOP006 2 -0.00008 0.02528 0.02519 0.00000<br>> ><br>> > I think there may be some confusion about my earlier question. My question was<br>> > what these up and down in case.scfdmup file means? Does it mean lapwdm is<br>> > calculating orbital moment operator parallel (up) and anti-parallel (down) to<br>> > magnetization direction?<br>> ><br>> > Thanks again for your help.<br>> ><br>> > Fhokrul<br>> ><br>> ><br>> ><br>> ><br>> ><br>> > > Date: Tue, 3 May 2011 07:30:10 +0200<br>> > > From: pblaha@theochem.tuwien.ac.at<br>> > > To: wien@zeus.theochem.tuwien.ac.at<br>> > > Subject: Re: [Wien] orbital moment<br>> > ><br>> > > Calculate also after the second scf cycle the orbital moment with "method 1".<br>> > > You will see its correspondence.<br>> > ><br>> > > In addition, check the scf file for details. Also there the components are decomposed<br>> > > into spin-up and dn.<br>> > ><br>> > > For empty states: lapwdm uses the "weights" (occupations) from lapw2.<br>> > ><br>> > > Thus you can eg. increase the number of electrons in case.in2c, run<br>> > > x lapw2 -so -up and then lapwdm<br>> > > to get the moments up to higher energies,....<br>> > ><br>> > > Am 02.05.2011 13:13, schrieb Md. Fhokrul Islam:<br>> > > > Hi Prof. Blaha,<br>> > > ><br>> > > > I am trying to calculate orbital moments and I have couple of questions.<br>> > > > I have done the calculations in two different ways following the user guide.<br>> > > ><br>> > > > Method 1: GGA+SO<br>> > > ><br>> > > > I setup the case.indmc file for the the atom I am interested in and run<br>> > > > scf cycles and<br>> > > ><br>> > > > x lapwdm -c -so -up<br>> > > ><br>> > > > The output file (case.scfdmup) shows<br>> > > ><br>> > > > atom L up dn total<br>> > > > :XOP006 2 -0.00008 0.02528 0.02519 0.00000<br>> > > ><br>> > > > Method 2: GGA+U+SO<br>> > > ><br>> > > > I added U to the same atom above and run scf cycle. When I grep orbital moment I get,<br>> > > ><br>> > > > :ORB006: ORBITAL MOMENT: 0.00796 0.00000 0.00000 PROJECTION ON M 0.00796<br>> > > ><br>> > > > Clearly, in the 2nd method it calculates components of orbital moment along with<br>> > > > projection of the moment along magnetization direction, which in my case is <100>.<br>> > > > My question is what it calculates in method 1? What does it mean by up/dn? Is it<br>> > > > calculating total moment (sum of Lx, Ly, Lz) and taking the projection parallel (up)<br>> > > > and anti-parallel (dn) to magnetization direction?<br>> > > ><br>> > > > My final question is how can I calculate orbital moment of empty states? Is there any<br>> > > > note where I can find these calculations with some detail?<br>> > > ><br>> > > ><br>> > > > Thank you,<br>> > > > Fhokrul<br>> > > ><br>> > > ><br>> > > ><br>> > > ><br>> > > > _______________________________________________<br>> > > > Wien mailing list<br>> > > > Wien@zeus.theochem.tuwien.ac.at<br>> > > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<br>> > ><br>> > > --<br>> > > -----------------------------------------<br>> > > Peter Blaha<br>> > > Inst. Materials Chemistry, TU Vienna<br>> > > Getreidemarkt 9, A-1060 Vienna, Austria<br>> > > Tel: +43-1-5880115671<br>> > > Fax: +43-1-5880115698<br>> > > email: pblaha@theochem.tuwien.ac.at<br>> > > -----------------------------------------<br>> > > _______________________________________________<br>> > > Wien mailing list<br>> > > Wien@zeus.theochem.tuwien.ac.at<br>> > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<br>> ><br>> ><br>> ><br>> > _______________________________________________<br>> > Wien mailing list<br>> > Wien@zeus.theochem.tuwien.ac.at<br>> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<br>> <br>> -- <br>> <br>> P.Blaha<br>> --------------------------------------------------------------------------<br>> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>> Phone: +43-1-58801-15671 FAX: +43-1-58801-15698<br>> Email: blaha@theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/theochem/<br>> --------------------------------------------------------------------------<br>> _______________________________________________<br>> Wien mailing list<br>> Wien@zeus.theochem.tuwien.ac.at<br>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<br> </body>
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