You have got the case.qtl file. Just check the header of this file. It should indicate which column corresponds to j=3/2 and 1/2 or otherwise heck it out from some semicore states,....
You can then specify in case.insp the "atom" and "column" (last line) in the same way as in case.int Oleg Artamonov schrieb: > Dear Peter Blaha, > > I would like to decompose the calculated density of valence states > of W into j=3/2 and 1/2. > I used the template from SRC_templates/case.cf_* and have got > the file case.qtl. > How is it possible to apply this file to "spagetty" and plot the > results? > Thanks in advance, > Oleg Artamonov. > > > ----- Original Message ----- > From: "Peter Blaha" <pblaha at theochem.tuwien.ac.at> > To: "A Mailing list for WIEN2k users" <wien at zeus.theochem.tuwien.ac.at> > Sent: Tuesday, December 11, 2007 10:44 PM > Subject: Re: [Wien] spin polarization of valence states > > >> The QTL-package can give you a decomposition into j=3/2 and 1/2 >> >> You need an input file case.cf, and the corresponding splittings are >> as tamplates available in SRC_templates/case.cf_* . >> >> For details consult the corresponding UG, but after running qtl-program >> you get a case.qtl file with the desired splitting. >> > > > _______________________________________________ > 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/ --------------------------------------------------------------------------