[Ifeffit] switching to FEFF8 in Artemis

Matthew Marcus mamarcus at lbl.gov
Fri Mar 7 21:47:33 CST 2008

I have FEFF8 and would like to get Artemis to use it for EXAFS calculations.  I figured out how to use the Edit Preferences menu to 
point Artemis to the executable and how to get
the ATOMS module to use the FEFF8_EXAFS template to generate feff.inp files which result in the generation of feffNNNN.dat files. 
What doesn't work is that QFS still uses the
feff6 template.  Without doing something nasty like overwriting the feff6 template with a copy of the feff8 template, how can I get 
the whole system to work with feff8?

Also, I found that when simulating Pu3Ga (a simple Cu3Au structure) out to 10A, feff8 chucked up an error about too many paths, 
while feff6 did it happily.  Is there a
way to fix that?

How much difference does using feff8 make in terms of proper description of MS paths for k>2, anyway?  Do I really win by going 
through the trouble?

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