Hello All,
sorry if this is not the correct venue...I
tried to join a feffusers list I saw at
http://leonardo.phys.washington.edu/feff/html/mailing_list.html
but I got bounces when I subscribed
and tried to post.
my problem is below, and I'm sure one
of the many knowledgeable folks on this group can help:
I am starting to run FEFF6L calculations
for Tellurium phases. I used published structure report of calaverite (AuTe2)
and Na2TeO3_5H2O to generate ATOMS.INP files which I then used to generate
FEFF.inp files.
These two very different Te minerals
gave me the following error when running FEFF6L (following is a copy
of a little of the FEFF output):
Running "C:\Program Files\Ifeffit\bin\feff6l.exe"
feff.inp
Feff 6L.02
Disodium Tellurite 5-hydrate
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
phase shifts for
unique potential 0
Hard tests failed in
fovrg.
Muffin-tin radius may be too
large; coordination number too small.
phase shifts for
unique potential 1
Hard tests failed in fovrg.
Muffin-tin radius may be too
large; coordination number too small.
phase shifts for
unique potential 2
Hard tests failed in fovrg.
Muffin-tin radius may be too
large; coordination number too small.
phase shifts for
unique potential 3
Hard tests failed in fovrg.
Muffin-tin radius may be too
large; coordination number too small.
Preparing plane wave scattering
amplitudes...
...I have stopped copying the FEFF output
there.
I do not think that the problem is with
the crystal structures as they are pretty simple (though human error is
never to be minimized, especially mine ;).
ATOMS returned no errors when
it ran.
The interatomic distances generated
in feff match those reported in the crystal structure report...and the
coordination numbers appear to be correct (for example the sodium tellurite
structure should have 3 closest oxygen neighbors, and does, at the correct
distances)...
so I don' t know how to troubleshoot
this error when nothing appears wrong geometrically.
I have attached the 2 feff.inp
files (which list the xtal structure info) in case that helps. They
are slightly renamed.
thanks for any help, andrea
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Andrea L. Foster, Ph.D.
U.S.G.S. WMESC
345 Middlfield Rd., MS 901
Menlo Park, CA 94025
T: 650-329-5437
F: 650-329-5491