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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> </body>
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