[Wien] Small question about XSPEC

[Choudhary,Kamal]

Hi

I don't have a background knowledge in XAS and how to interpret its data from WIEN2k. Could anyone please suggest me a book/paper in this context?

Best Regards
Kamal Choudhary
________________________________
From: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at] on behalf of prasenjit roy [prasenjit1988 at gmail.com]
Sent: Friday, March 08, 2013 9:18 AM
To: wien at zeus.theochem.tuwien.ac.at
Subject: [Wien] Small question about XSPEC

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
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