Dear All,I am facing a strange issue while playing with EXAFS for a spinel type structure. I tried two typical examples: MgAl2O4 and ZnCr2Se4 with octahedral site K edge of Al or Cr. The MgAl2O4 is fine but for ZnCr2Se4, FEFF seems to omit one scattering path. It is not reported as being rejected by <2.6% amp criterion, so I wonder, while it is not shown. This is path 3 (as seen in MgAl2O4), which goes from Cr/Al to anion, then over the "octahedron" edge to another anion and back to Cr/Al.
For oxide Reff=3.2251
<cut from feff.run>
path cw ratio deg nleg reff
1 100.000 6.000 2 1.9371
2 37.913 6.000 2 2.8853
3 10.687 12.000 3 3.2251 <-- It's here
4 9.664 2.000 2 3.3444
</cut>
For selenide Reff=4.2354
<cut from feff.run>
path cw ratio deg nleg reff
1 100.000 6.000 2 2.5248
2 47.173 6.000 2 3.7084 <-- should be after this
one.
3 25.382 6.000 2 4.3485
</cut>
I am attaching two atoms.inp files, which may help. It is space grup 227,
standard setting (2), atom list is correct.
I am using Ifeffit 1.2.11c with Feff 6L.02. It s present under WinVista and
Linux on two different machines.
Am I missing something? I would appreciate any suggestions.
Best Pawel -- dr Pawel Zajdel Division of Physics of Crystals Institute of Physics University of Silesia Uniwersytecka 4 40-007 Katowice Poland [48]323591978
ZnCr2Se4_atoms.inp
Description: Binary data
MgAl2O4_atoms.inp
Description: Binary data
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