Dear Stefaan, Thank you for your replying.
Actually, I intend to calculate the magnetic anisotropy energy (mae) with force theorem, so I need to do non-scf soc calculation after the scf non-soc. At the same time, the LDA+U is needed for the system, but U is not applied to atom A. As a result, I did not include atom A in case.indmc at the scf-calculation step. However, at the nos-scf soc step, the orbital moment of atom A is also what I want. so my step is scf-calculation with LDA+U x lapwso -up -p -orb -c x lapw2 -up -p -so -c x lapw2 -dn -p -so -c x lapwdm -up -p -so -c x lapwdm -dn -p -so -c Am I right? Best, Bin On Wed, Oct 26, 2011 at 9:00 PM, Stefaan Cottenier < Stefaan.Cottenier at ugent.be> wrote: > > 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? >> > > Indeed, case.scfdmup is the place to look. However, do you have a specific > reason why to do a non-selfconsistent spin-orbit calculation? If not, do it > selfconsistently (and use case.indmc and x lapwdm -c -up -so instead). > > Stefaan > ______________________________**_________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.**at <Wien at zeus.theochem.tuwien.ac.at> > http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wien<http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien> > -- 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/20111026/844745d1/attachment.htm>