[Ifeffit] Again _ for help with Webatoms input_sorry for incomplete information

Feng Wang fwang at phys.ualberta.ca
Thu Feb 2 23:58:37 CST 2006


Hi Everyone,
I had a trouble with the input for webatoms in trying to get feff.inp from 
it. I got the crystal structure information from papers, as attached below, 
would you please suggest what should I input for the items listed below:

Shift: 
Alpha=     Beta=   Gamma=  
The table of Crystallgraphic sites:

Would Dr. Ravel or some of you can help with that? Thank you so much in 
advance.

Best regards,

Feng 

Crystal structure information:

Iron trifluorine has a ReO3 type structure (hexagonal), with spac group of R-
3C, with two Fe atoms at (0 0 0) and (0.5 0.5 0.5)and 6 fluorines at (x, 0.5-
x, 0.25), -(x, 0.5-x, 0.25), (0.5-x,0.25 x),-(0.5-x,0.25 x), (0.25 x, 0.5-
x), -(0.25 x, 0.5-x), and with x=-0.164. 

==================================
Feng Wang
fwang at phys.ualberta.ca
Electron Microscopy Group
Department of Physics
University of Alberta
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