You will see, that it does not matter. In this approximation you can remove the electron either from 1/2 or 3/2 state.
On 03/08/2013 03:18 PM, prasenjit roy wrote: > Dear Prof Blaha and WIEN2k users, > > I have a small question regarding XAS using XSPEC. Using > standard inputs I have been able to obtain ground state K-edge and > L-edge XAS. At the next step I wanted to incorporate core-holes in my > calculation. So for that I created supercell (2x2x1). The first atom > (Fe) in my structure has core electrons as specified in case.inc: > ----------------------------------------------------------------------------------------------------------------------------------------- > 5 0.00 1 NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT, IPRINT > 1,-1,2 ( N,KAPPA,OCCUP) > 2,-1,2 ( N,KAPPA,OCCUP) > 2, 1,2 ( N,KAPPA,OCCUP) > 2,-2,4 ( N,KAPPA,OCCUP) > 3,-1,2 ( N,KAPPA,OCCUP) > ----------------------------------------------------------------------------------------------------------------------------------------- > > If I want to obtain K-edge of 1st atom, I just need to remove 1 electron > from 1s level of the 1st atom. But my question is how can I modify > case.inc for obtaining L23 edge of the 1st atom? I mean, from which line > should I remove the electron (the 4th or the 5th line of case.inc) from > 2p1/2 or 2p3/2? > > Thank you very much in advance for your kind help. > > With regards, > Prasenjit Roy > Electronic Structures of Materials > Radboud University > Nijmegen > +31 (0) 24 36 52805 > > > _______________________________________________ > 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: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: blaha at theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/theochem/ --------------------------------------------------------------------------
