Hello,
I am in the very first steps of trying to use your programs
to fit EXAFS data collected on a nickel protein. I have generated a
very simple set of coordinate files using some modeling programs, and
I would like to use the simplest of them (Ni(H2O)6) to see what
happens with feff6. I am trying to run feff6 on my G4 using the
following feff.inp file, and I get the following message:
Feff 6L.02
Error reading input, bad line follows:
CONTROL 1
1 1 1
Fatal Error: at RDINP
Here is the .inp file I think I should be using. Please let
me know what is wrong. I am sure it is a stupid thing.
Stefano
TITLE Ni(H2O)6
HOLE 1 1.0 * Ni K edge
(8333.0 eV), second number is S0^2
*
mphase,mpath,mfeff,mchi
CONTROL 1
1 1 1
PRINT 1
0 0 0
RMAX 6.0
POTENTIALS
* ipot Z element
0 28
Ni
1
8
O
ATOMS * this list contains 7
atoms
* x
y
z ipot
tag distance
0.00000 0.00000
0.00000 0
Ni1 0.00000
0.09500 -1.90300 -0.19000
1
O1_1 2.08420
-0.16000 1.88500
0.33200 1
O1_1 2.08420
-1.91100 -0.09400 0.10300
1
O1_1 2.08420
1.91900 -0.02900 -0.07200
1
O1_1 2.08420
0.08300 0.46500
-1.86000 1
O1_1 2.08420
0.10300 -0.22800
1.90400 1
O1_1 2.08420
END