[Ifeffit] Artemis and FEFF interaction in fit process

[Nate Turner]

Hello All,

I have a question about Artemis' interaction with FEFF.

I know you can either run FEFF6L in Artemis to populate a paths list or
externally create the FEFFnnnn.dat files in FEFF and import them into
Artemis. We currently do the later using FEFF9, the use of the SCF card
gives a better Eo initial guess and our compound has fractional
occupancy/disorder that requires us to do some altering of the atoms list
after its populated in ATOMS, which we find best to do outside of Artemis.

My question is once these external FEFF9 paths are brought in does Artemis
use FEFF6L in the fit process or is FEFF in Artemis only to populate the
paths list?

If Artemis doesn't use FEFF in the fit process then there's no issue but
while I've read the mailing list and seen that many do not believe there is
any improvement in the EXAFS results from FEFF6L to FEFF9, I'd rather be
consistent in which version of FEFF we use throughout the analysis. I would
have Artemis calling to FEFF9 instead of FEFF6L if in fact Artemis does use
FEFF in the fit.

The reason I haven't gone ahead with having Artemis call to FEFF9 making
this a non issue is I'm not sure how. I know you can direct Artemis to
whatever version of FEFF you want under preferences, but then I'm not sure
what file I need to direct to specifically for FEFF9.

So to summarize,

Does Artemis use FEFF in the fitting process or is its only function in
Artemis to create the paths for the fit?
If it does use FEFF in the fitting, how do you/is it possible to have
Artemis call to FEFF9 instead of FEFF6L?

Thanks all for your time,

Nate Turner
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