I see. Thanks for clarification!
On Thu, Feb 21, 2013 at 7:31 PM, Bruce Ravel 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 value in
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
>
Hi guys!
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 and one could still use "freeze". Does it sound right?
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
co
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
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.
Chri
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 th
Dev,
As Bruce points out, the error message is somewhat ambiguous. There is a
setting in (D)Artemis, completely separate from the Feff calculation, that
allows one to set the range in R-space of your data that is fit with the
chosen paths you include from the Feff calculation.
I would also say t
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 varia
Dev,
I don't know if my email was received. The think the problem is what
you interpret as rmax. Rmax in artemis is the maximum value of R that
you fit the data with, whereas rmax in feff is the largest distance from
the center absorbing when calculating all the paths.
The reason changing
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,
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
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