Dear Elias, Thank you very much! I have one more question about the projection part in 'case.win'. There is the following block in 'case.win': ----------------------------------------------------------------------- !!! Dummy `projections' block for guiding centers !!! ! guiding_centres = .true. begin projections 1:s 1:s ... end projections -----------------------------------------------------------------------
Does it do any good or harm if I change the orbital labels 's' to, say, 'dxy', 'dxz', 'dyz', to be consistent with those in 'case.inwf'? I notice the comment line so I guess perhaps this part is only for the 'guiding' purpose and the orbital information is not used anyway? Regards, Wenhu On Thu, May 7, 2015 at 8:52 AM, Elias Assmann <elias.assm...@gmail.com> wrote: > Dear Wenhu Xu, > > SOC is one of those areas that are less well explored with wien2wannier, > so please take everything I say with a grain of salt. > > On 05/06/2015 07:34 PM, Xu Wenhu wrote: >> >> 1. Is it possible to mix spin-up and -dn components in the >> 'case.inwf' file to have the Jeff=1/2 orbitals as the trial function? >> I notice there are only LM components in 'case.inwf' and no options >> for the spin sector. > > > The A_mn and M_mn matrix elements are summed over spins before they are > passed to Wannier90. In this sense, yes, spin-up and -dn are mixed, though > you cannot give a specific linear combination for your initial projections. > >> Should I also execute BOTH 'init_w2w -up' and 'init_w2w -dn' for a >> non-spin polarized calculation? > > > No. init_w2w should only be called once for a given directory, and the > only thing that the -up/-dn options are used for in that script is > findbands (i.e., figuring out which band numbers lie within a given > energy interval). > > With SO, in any case, init_w2w should be run in “-so mode” (although the > explicit -so switch should not be necessary, i.e. just run ‘init_w2w’); > it will then look at case.outputso for the states (and normally find > twice as many states as you would have for one spin). > >> 2. If not possible to mix spin-sectors in 'case.inwf', do I need to >> repeat each LM projector when using 'init_w2w' so there will be two >> for each of them in 'case.inwf' and 'case.win'? > > > Yes. Since you have “twice as many states” you should also give twice as > many initial projections. Normally, they will just be repeated. > > > -- > Elias Assmann > > Wien2Wannier: maximally localized Wannier functions > from linearized augmented plane waves > > <http://www.ifp.tuwien.ac.at/forschung/arbeitsgruppen/cms/software-download/wien2wannier/> > > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html