[Wien] x-ray absoprtion calculation on ice

[Lily Anh]

Dear all,
I want to calculate the x-ray absorption spectra on ice-Ih, a disordered ice phase. To simulate the disordered feature, I used a large cell containing 48 atoms. I want to increase the concentration of core hole, e.g. remove 1s electron from four individual oxygen atoms (numbered as 1 2 3 4). Can anybody tell me how to write the case.inxs file? Since I select four oxygen atoms, how to change this file? 
 
---------------- top of file: H2O.inxs
--------------------
H2O: O K (Title)
1  Number of the
selected atom (in case.struct file)
1 (n core)
0 (l core)
0,0.5,0.5 (split, int1,
int2)
-2,0.1,30 (EMIN,DE,EMAX
in eV)
ABS (type of spectrum)
1.0 (S)
------------------- bottom of file ------------------------
 
Any reply will be appreciated!
Thanks and best regards
Lily


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