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
feff_calaverite.inp
Description: Binary data
feff_tellurite.inp
Description: Binary data
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