[Ifeffit] Ru input file - a question and a problem

Vivek Murthi v.srinivasamurthi at neu.edu
Wed May 2 16:15:57 CDT 2007

Hi Bruce/Matt/Scott

I am trying to fit some Ru based catalysts using Ifeffit - 0.8.007.
1. Does anyone have an atoms input file for Ruthenium that they can 
share with me?
The problem:_
1. I got the crystallographic data for Ru from 
"database.iem.ac.ru/*mincryst*/" which I used inside atoms to generate 
FEFF a input file. However, FEFF returns an error saying that my atoms 
list might be wrong and that two atoms are separated by less than an 
0.93 angstroms. I also checked the 5 digit precision in the input file 
to make sure that  wasn't creating the problem. The FEFF input file 
generated by atoms definitely has atoms bizarrely close to each other.  
I do not understand why a standard crystallographic data would give such 
results. I have attached the "Ru.inp" input file I used and the error 
buffer from FEFF below for your convenience.
2.  So I tried playing around with the atoms input file. I set all the 
xyz co-ordinates to 0, then the FEFF runs without any error but that 
however gives me 2 Ru paths with two separate R eff ( 2.14 and 2.70 A) 
but very close to each other in the first shell. Is this a possible 

Thank you for your time/comments/solutions.


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