If you want a non-magnetic solution with LDA+U you still need a spin-polarized setup, but then can use runsp_c_lapw -orb to constrain the spin to zero.
Am 10.03.2013 06:29, schrieb Swetarekha Ram: > Dear Users, > > I am doing LDA+U calculation. > I have done the spin-polarization calculation, by using the command > runsp_lapw. > > After that I have edited the file case.indm and case.inorb for the LDA+U > calculation. > And by using the runsp_lapw -orb, > I got the result fine. > But I have a doubt that, is it necessary that each time we have to do the > spin-polarization calculation before LDA+U ? > > OR > > Can we do the LDA+U calculation, after the run_lapw ? > > -- > Swetarekha Ram, > Research Scholar, > > > > _______________________________________________ > 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 -----------------------------------------