[Wien] Small question about XSPEC

[Peter Blaha]

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
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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: 
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