Dear Stefan Cottenier Sir, Thank you very much for your reply. We got our answer.
with best regards, On Tue, Jul 19, 2011 at 6:46 PM, Stefaan Cottenier < Stefaan.Cottenier at ugent.be> wrote: > We want to do a calculation on [A][B]O4 >> type ferrimagnetic material where [A] & [B] are two sublattices having >> opposite spin orientations. Now my question is: >> >> Whether we can do this calculation by modifying case.inst file >> accordingly (making [A] and [B] spin opposite) and choosing >> *ferromagnetic calculation*? >> >> OR >> >> We have to go for *antiferromagnetic calculation* and then we should >> modify the case.inst file accordingly? >> > > An antiferromagnetic calculation (runafm_lapw) is only possible when you > have moments that are exactly opposite. For a ferrimagnetic case you need to > put the proper moments in case.inst, and do a normal spin-polarized > calculation (runsp_lapw). > > 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> > -- Shamik Chakrabarti Research Scholar Dept. of Physics & Meteorology Material Processing & Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110719/6b126687/attachment.htm>