Dear all, I intend to calculate the orbital moment of A atom in my system with LDA+U and spin-orbital coupling. First, I did a scf calculation with LDA+U, then I did a nos-scf calculation with soc. As the UG said that the orbital moment will be automatic printed in the case.scfdmup/dn. But I forgot to include A atom which I care about in case.indm. To get the orbital moment of A atom, I ran lapwdm -up/dn -so with the new input files case.indm. It seems the program only update the case.scfdmup. My question is whether the orbital moment of A in the new case.scfdmup is what I need. If not, which file?
Thank you very much! Best -- Bin Shao, Ph.D. Candidate College of Information Technical Science, Nankai University 94 Weijin Rd. Nankai Dist. Tianjin 300071, China Email: bshao at mail.nankai.edu.cn -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20111026/14cb8357/attachment.htm>
