[Ifeffit] Fwd: A problem Using FEFF8

[Anna Wolska]

Hi,
The SCF parameter is too high. If you use SCF 2 or 2.5 everything goes 
fine.
Best,
Anna


> Dear Mr. Bruce,
>       My name is QIU Nan, I am a student from Institute of High Energy
> Physics, Chinese Academy of Science.
>      I encountered a preblem When I calculated O K edge of cerium oxide(CeO2)
> using FEFF8.  FEFF found bad counts:  Occupation number in getorb is  4.000
> , then FEFF repeated  pteration again and again. The attached files are
> feff.inp I used and log1.dat that FEFF generated. Would you so kind to help
> me to finish this calculation?
>       Best Wishes!
>        QIU Nan
>      2010-03-24


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Dr. Anna Wolska
Institute of Physics PAS
Al. Lotnikow 32/46
02-668 Warsaw, Poland

tel: (+48) 22 843 6601 ext. 3348
fax: (+48) 22 843 6034
http://info.ifpan.edu.pl/~wolska/
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