[Wien] Small question about XSPEC

[prasenjit roy]

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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130308/14b9e2b3/attachment.htm>