Please,
Could someone help me with the cif file attached, get from the www.crystallographic.net shearch with the terms Ti, W, O. When I try to run the Feff the following message appears.
"Feff 6L.02
WARNING: TWO ATOMS VERY CLOSE TOGETHER. CHECK INPUT.
atoms 1 2
1 0.00000 0.00000 0.00000
2 0.00000 0.00000 -0.16378
Run continues...
WARNING: TWO ATOMS VERY CLOSE TOGETHER. CHECK INPUT.
atoms 1 3
1 0.00000 0.00000 0.00000
3 0.00000 0.00000 -0.32756
Run continues...
WARNING: TWO ATOMS VERY CLOSE TOGETHER. CHECK INPUT.
atoms 2 3
2 0.00000 0.00000 -0.16378
3 0.00000 0.00000 -0.32756
Run continues...
WARNING: TWO ATOMS VERY CLOSE TOGETHER. CHECK INPUT.
atoms 10 11
10 0.00000 0.00000 2.57634
11 0.00000 0.00000 2.74012
Run continues...
WARNING: TWO ATOMS VERY CLOSE TOGETHER. CHECK INPUT.
atoms 10 12
10 0.00000 0.00000 2.57634
12 0.00000 0.00000 2.90390
Run continues...
WARNING: TWO ATOMS VERY CLOSE TOGETHER. CHECK INPUT.
atoms 11 12
11 0.00000 0.00000 2.74012
12 0.00000 0.00000 2.90390
Run continues...
WARNING: TWO ATOMS VERY CLOSE TOGETHER. CHECK INPUT.
atoms 13 14
13 0.00000 0.00000 -2.90390
14 0.00000 0.00000 -3.06768
Run continues...
Titanium tungsten oxide (0.54/0.46/2)
Ti.54 W.46 O2
O2 Ti0.54 W0.46
Peters, E.
Ueber ein niedervalentes Titan-Wolframoxid: Ti0,54 W0,46 O2
Calculating potentials and phases...
free atom potential and density for atom type 0
free atom potential and density for atom type 1
free atom potential and density for atom type 2
free atom potential and density for atom type 3
overlapped potential and density for unique potential 0
overlapped potential and density for unique potential 1
overlapped potential and density for unique potential 2
overlapped potential and density for unique potential 3
muffin tin radii and interstitial parameters
This warning indicates a problem in the Atoms list. For some
reason you have atoms that are separated by than 0.93 Angstroms
(or 1.75 Rydberg).
This may be due to the presence of hydrogen atoms in your feff.inp
file, in which case this is an innocuous warning and may be ignored.
However, this may indicate a problem constructing the Atoms
list. The most common cause of this problem is a mistake in the
crystallographic data used on the Atoms page. You may have
incorrect values for lattice constants or angles or incorrect
values for site coordinates. You may need a shift vector to move
the lattice into its standard setting.
Please be aware that Atoms works with 5 digits of precision.
Thus, if you have a site with a coordinate of 1/3, you should use
either "1/3" or "0.33333" on the Atoms page. Using insufficient
precision, say "0.333" is a common cause of this error message.
Artemis has continued on the possibility that the warning is
caused by hydrogen atoms, but be warned that the feff.inp may
require your attention."
Thanks in advance.
Kleper de Oliveira Rocha