Do you want to "plot" charge densities or just a number, namely the "total charge inside the muffin-tin sphere" ?
The latter is already provided in the scf file (:QTLxxx) Eventually you can also run lapw2 with a specific energy range (-emin XX or -all X Y), so that you do not get the contributions from eg. semicore states, ..... One with some tricks can also "plot" densities corresponding to s,p or d orbitals only, however, only inside the atomic spheres (such densities will be discontinous at RMT). I'd argue that in general this is of limited value. Anyway, the procedure to obtain such a case.clmval file follows the procedure for "hybrid-DFT for localized electrons" (-eece). In this procedure a case.clmval file is created, whose density INSIDE the spheres consists ONLY of the selected s,p,or d orbitals. Am 20.10.2011 05:22, schrieb Yundi Quan: > Hi, > Is it possible to plot orbital-projected charge? For example, the 3s, 3p and > 3d of atom 1 form valence bands. I want to know the total charge inside the > muffin-tin sphere which > corresponds to the contribution from 3s, 3p and 3d, i.e. decompose the > valence charge into 3s, 3p and 3d charges. > > Yundi > > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- P.Blaha -------------------------------------------------------------------------- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 Email: blaha at theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/theochem/ --------------------------------------------------------------------------
