[Wien] x-ray absoprtion calculation on ice

[Peter Blaha]

I'm afraid, you should do only ONE atom with a core-hole at the same time.
You need to calculate the spectra for several (all, or all 
representative) atoms individually and sum them up later.

Lily Anh schrieb:
>  
> 
> 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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-- 
-----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
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