error when adding a additional pattern Cuka

[AngelesGDelaTorre]

I am using data from a Bruker diffractometer with CuKa1.
When analysing a single pattern, everything goes fine.
When adding a second pattern to be analysed, when chosing *.instprm file this error appear.
Could you help me?

[briantoby]

@AngelesGDelaTorre Could you make the .gpx file where this occurs available to me? It could be zipped and attached here or e-mailed directly to me.

[briantoby]

@AngelesGDelaTorre I'm still interested in tracking this down. Please do get in touch, either here or by e-mail (toby at ANL).

[AngelesGDelaTorre]

Thank you for your answer.
I sent, wrongly to notifications@github.com, this zip file with the gpx: XSeeO2_initial.gpx which has a single pattern with 9 phases.
the *.asc is the pattern I am adding to perform the analysis
The Cuka.instprm is the instrumental parameters from LaB6.
Tell me if you can access to the files.
BToby_Help.zip
Thanks in advance

[briantoby]

@AngelesGDelaTorre I could get the zip file and I can see why you are having problems with the data. The file has wrong uncertainties for the data values.

To have proper statistics in a Rietveld fit, one needs both intensity values and experimental uncertainties on those intensities. One can supply a file with either angle and intensity (two values) or angle, intensity and uncertainty on intensity (three values). If you supply two values then we assume the intensities are in counts and compute the uncertainty as the square-root of the number of counts. In this case, you have a file with three values, but the uncertainty is given as 0.0 for as much of the file as I looked at (and probably the whole file). A zero uncertainty value turns into an infinite weight. I was not actually able to read the data file on a Mac, perhaps due to this error. I am guessing that on Windows, it did not have the same error. In any case, I updated the XYE importer so that it now ignores uncertainty values <0 and then I could read your file OK. Please try updating, read in your data again and see if this problem goes away.

I'm curious as to how this file was created. I'd like to alert the software provider that the uncertainty values should not be set to zero.

I'll close this Issue, assuming your problem is solved, but if you are still having problems, please reopen it with an update.

[AngelesGDelaTorre]

Thank you ¡¡ It works fine¡¡