[Ifeffit] FEFF6L.02 - missing path?

[Paweł Zajdel]

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
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