[Ifeffit] "Hard tests failed in fovrg"

[tony vitova]

Hi all,
 
I am trying to fit Eu L3 edge EXAFS data of Eu complex whose structure is known (hopefully correct). The default feff6l in Artemis reports an error  “Hard tests failed in fovrg. Muffin-tin radius may be too large; coordination number too small“. When I run feff8.2, this error exchanges with the following message “The phase shift correction is accurate to k=19”. I guess that this is not a problem, because my data is until k equal 12 A^-1. However, the fit of the first shell (9O/9N) gives Eo equal to 13, which is unrealistic. This fit with paths calculated with feff6l gives reasonable Eo value. But the phase shifts seem to be calculated incorrectly. I will be very thankful for any hint! 
Thanks in advance
 
Tonya


      
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://millenia.cars.aps.anl.gov/pipermail/ifeffit/attachments/20090130/d7fb2b26/attachment.html>