[Ifeffit] Artemis Fit Questions

Scott Calvin scalvin at slc.edu
Tue Aug 17 12:14:58 CDT 2004

Hi all,

I've been exchanging emails with Dan Carter, a recent newcomer to EXAFS
analysis, and I thought some of the other novices out there might find
pieces of it useful. Also, it's always interesting to watch the interplay
of the advice from the more experienced users on these basic issues!
Therefore, I'm forwarding (with Dan's permission) our exchanges so far to
this list (don't worry, there's only a handful!).

--Scott Calvin
Sarah Lawrence College

>Hi Scott,
>     Here at Hunter we are trying to make some Li -- MoS2 batteries.  
>Therefore, I'm trying to do EXAFS on MoS2 and running Artemis on the same.  
>Basically, I'm trying to create the best fit possible and I was hoping
that if 
>I gave you what I know so far you might be able to give me some
suggestions to 
>improve the fit.
>    MoS2 is trigonal or hexagonal depending on who you talk to.  
>I have 3 paths -- All single scattering below reff = 4 Angstroms.
>I made two e0's one for the first path and one for the second, it improved
>fit.  All parameters are guesses.    
>      This is the result I got: 
>Reduced Chi-square          =     809.564600728
>R-factor                    =       0.039774809
>  amp             =     0.7511730 
>  e0              =    -1.0221910   
>  delr            =     0.0010090   
>  ss              =     0.0031050   
>  e0_1            =     2.3828120   
>    Should I add more paths?  Is there other parameters that I should add?
>Was it Ok to make 2 separate e0's?  I think this is a pretty good fit, but I 
>feel like there has to be something to improve it.  
>        Please help, Dan Carter 

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