"nonmagnetic" is a sloppy term. ferromagnetic, disordered, paramagnetic or diamagnetic is much more precise.
A "ferromagnetic" material usually does NOT loose its LOCAL magnetic moment above Tc, but the moments are no longer long range ordered, but get disordered. Thus in most cases even above Tc a "ferromagnetic" calculation is a much better approximation than a "nonmagnetic" one !! The best you could do, is to create a large supercell, put some moments on each atom with "random" spin-up/dn orientation such that the total moment of the cell is zero. This corresponds to a "disordered local moment" model of a ferromagnetic solid above Tc. In addition you may select TEMPerature broadening with the appropriate temperature. > I have a basic question regarding the > calculations performed by wien2k. We consider a system which is > ferromagnetic at its ground state but nonmagnetic at room temperature. > We now take an experimental structure (at any temperature) and then > geometrically optimize by constraining its magnetism (using > runsp_lapw_c.....). Now according to the theory this is a hypothetical > structure which represents the nonmagnetic system at 0K. Now is it > feasible to approximate the properties of the nonmagnetic system at room > temperature by this hypothetical structure?....any response will be > greatly appreciated. Thanks in advance. > > with regards, > > Shamik Chakrabarti > > > > > ------------------------------------------------------------------------ > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- ----------------------------------------- Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pblaha at theochem.tuwien.ac.at -----------------------------------------