[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
scenario?
Thank you for your time/comments/solutions.
Vivek
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