[Ifeffit] delR and delE

[ritika.uppal at yale.edu]

I have 3 different values of Eo for the fit. 2 for the first shell and 
the 3rd for the rest of the paths. Actually the bond distance of the 6 
oxygens in the first shell differs. 3 of them have a bond length of 
around 1.9 A and the other 3 around 2.2 A. So using one value of Eo 
does not fit the second peak very well.

Ritika

 
Quoting "Carlo U. Segre" <segre at iit.edu>:

> 
> delR is just the deviation from the distance you used in the feff.inp
> file 
> to generate the paths.  It can be positive or negative depending on
> 
> whether these atoms are closer or further away from the central
> atom.
> 
> By delE, do you mean Eo?  When you say two values, do you mean
> different 
> values for two different shells?
> Carlo
> 
> 
> On Wed, 13 Oct 2004, ritika.uppal at yale.edu wrote:
> 
> > Hi guys,
> > I have a few questions about the fitting parameters. the delR for
> my
> > fit has a negative value. Is that wrong or its possible to have a
> > negative value?? and also for the first shell, I have 2 values of
> del
> > E. Does that mean that the model I am using is not a good one??
> >
> > Thanks for all your help
> > Ritika
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> 
> -- 
> Carlo U. Segre -- Professor of Physics
> Associate Dean for Special Projects, Graduate College
> Illinois Institute of Technology
> Voice: 312.567.3498            Fax: 312.567.3494
> Carlo.Segre at iit.edu    http://www.iit.edu/~segre
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