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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> </body>
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