[Ifeffit] Question about FEFF6

[goodhei8 at gmail.com]

Dear IFEFFIT Members,


I have a strange problem with FEFF calculation. I am not sure if I made 
some mistakes in FEFF of input file, or FEFF did not handle it well.

For Oxygen paths calculated with FEFF in Artemis by 3 input files, the 
results for O are supposed to be close, but I got a big difference, when 
I transform them into r space(k 2.5~10,kweight=2 in attachment).

There are three input files for FEFF:
#1, 6O only on xyz axis
#2, + 1P besides 6O
#3, + 6P besides 6O

For O, #2 and #3 are close(almost same), but #1 is much bigger. (It 
would make sense to me if #1 #2 are close.)

Thank a lot.

Best,

Jack Song


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