On Thursday, February 21, 2013 09:05:51 AM Ivan Stijepovic wrote:
Just a thought and one question regarding freeze option in Athena. Would
it be better to set rmax in Athena to some higher value in the first place,
e.g. 7, and then use freeze group option? The error in Artemis would be
avoided
I see. Thanks for clarification!
On Thu, Feb 21, 2013 at 7:31 PM, Bruce Ravel bra...@bnl.gov wrote:
On Thursday, February 21, 2013 09:05:51 AM Ivan Stijepovic wrote:
Just a thought and one question regarding freeze option in Athena.
Would
it be better to set rmax in Athena to some higher
Dev,
I work with older Ifeffit version thus I can not help you much - I can
not open (Artemis) or work (Athena) with projects...
I have only one question - do you need to fit paths about 4A?
I hope that someone on this mailing list will check your files
regards
kicaj
W dniu 13-02-19 17:47,
Dev,
Rmax in the Feff card limits the size of the cluster, it means no. of
atoms, used in calculation of paths, whereas Rmax in the Fourier
transform window limits the fitting region in the R space. Could you
tell which values of delr for these paths you obtained in the fit? Is
the same
On Wednesday, February 20, 2013 10:54:02 AM Devender wrote:
Dr. Patridge,
Thanks for suggestion. I am not sure if I get completely, I do understand
the difference of Rmax in artemis and feff. You mean make changes in rmax
in feff input file? I did that and attached are screenshots for that
Well that is interesting,
As was asked earlier, what is the fitted reff from the model? It would
be rather non-physical and probably suggest a poor model, but perhaps
the bond length is shifted well beyond the rmax which you show sets as 7
A and that is why you are receiving the error.
On Tuesday, February 19, 2013 11:47:25 AM Devender wrote:
I tried that too, went till 8 A, but it is still showing same error whereas
R effective for second shell paths are 4.4 and 4.7 A. I have also attached
athena file and artemis project file for my data for reference.
Dev,
I finally got
Hi Bruce,
I tried that quickly, and no more error log! Fitting for second and third
shells is working. Appreciate your help and going over my files.
Freeze option really helps when I am trying to analyze systematic data like
doping, where I have added incremental amount of dopants, and want to
Hi,
could you check if the same error appears if you give the Rmax of,
let's say, 8A or even 6.5A?
For higher R, the paths sometimes does not look like a single gaussian
peak, but has some kind of satellites. You have to also remember that
each path consists of the real and imaginary part.
