[Ifeffit] The question about ELNES simulation for alumina

[GFE]

Hi all users,

I am one of FEFF8 users and calculating ELNES Al-L3 edges for 
gamma-alumina.
Upon calculating ELNES I have problems, since two different 
crystallographic sites exist in the structure and contain vacancies with 
respect to SOF values.
As I read the article about vacancies here, at first I transformed 
coordinations of atoms in P1 group and removed atoms with respect to the 
SOF value.
Then I generated input files and simulated ELNES for two different 
crystallographic sites.

But here I am not sure if I should just average two spectra or use 
proper weighting factor(maybe Wyckhoff number?).
Because I can not easily get the reference spectra, it is not easy to 
decide it with appropriate reasons.

I attach my input file. If anyone can help me, please give me advices.

-------------- next part --------------
An embedded and charset-unspecified text was scrubbed...
Name: feff.inp
URL: <http://millenia.cars.aps.anl.gov/pipermail/ifeffit/attachments/20080714/6458f584/attachment.ksh>
-------------- next part --------------
An embedded and charset-unspecified text was scrubbed...
Name: feff.inp
URL: <http://millenia.cars.aps.anl.gov/pipermail/ifeffit/attachments/20080714/6458f584/attachment-0001.ksh>