x lapwdm -up -p -so -c (add atom A to case.indmc) x lapwdm -dn -p -so -c On Wed, Oct 26, 2011 at 9:55 PM, Bin Shao <binshao1118 at gmail.com> wrote:
> 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 > > -- 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/c0f25dde/attachment.htm>