Great video! A video discussing the accuracy of quantitative refinements and strategies to assess the quality/accuracy (with an approximated confidence interval) of the refinements would be great, too. Keep up the great work and teaching!
Thanks a lot for your videos! It's very useful. At 12:00 you are teaching how to create a file as a text. But when I do the same with my patterns this does happen. Any file is created and any window with structure information is shown. How can I proceed? Can you help me? Thanks in advance.
Hello. I am using Profex for the refinement of the Bi0.5Na0.5TiO3 (BNT)-based XRD data. When I upload the CIF files of the two different phases [i.e., tetragonal (P4bm) and rhombohedral phases (R3H)]. However, after uploading both files both show the same phase fraction values as well as the same lattice parameters. How to solve this problem? Thanks
Very fine, thank you for this tutorial. I've already been using it from the written tutorial and it works really fine (also have some PONKCS experiences with manufacturer Software). Still i'm not sure about one thing: What about usage of PO with these files ? Does it make sense ? This is important when working with certain phases like exchanged ettringite-structures, sheet silicates (clays) etc.
@Holger Kletti Thanks :) I haven't tested it, but I would expect PO to work with Fhkl lists just as with regular Rietveld structure models. Everything needed to model the orientation is there and the refinement is not running in Le Bail mode.
I'm not sure I understand your question. If you start with a different space group, the peaks will be all over the place. As with any Rietveld refinement, you have to start with a model that is pretty close to the final solution. Otherwise the fitting algorithm will not find the correct minimum. The space group is never a refinable parameter, it has to be identified correctly prior to the refinement (e.g. during search-match or structure solution).
Great video!
A video discussing the accuracy of quantitative refinements and strategies to assess the quality/accuracy (with an approximated confidence interval) of the refinements would be great, too.
Keep up the great work and teaching!
@Mario Awe Thank you for the suggestion. It is noted.
Thanks a lot for your videos! It's very useful.
At 12:00 you are teaching how to create a file as a text. But when I do the same with my patterns this does happen. Any file is created and any window with structure information is shown. How can I proceed? Can you help me? Thanks in advance.
Thank you. It is really useful. Profex is great
Great topic!!! 😁
Hello. I am using Profex for the refinement of the Bi0.5Na0.5TiO3 (BNT)-based XRD data. When I upload the CIF files of the two different phases [i.e., tetragonal (P4bm) and rhombohedral phases (R3H)]. However, after uploading both files both show the same phase fraction values as well as the same lattice parameters. How to solve this problem? Thanks
For the record: He used the same PHASE name in two structure files. That messed up the calculation of phase quantities.
Very fine, thank you for this tutorial. I've already been using it from the written tutorial and it works really fine (also have some PONKCS experiences with manufacturer Software).
Still i'm not sure about one thing: What about usage of PO with these files ? Does it make sense ? This is important when working with certain phases like exchanged ettringite-structures, sheet silicates (clays) etc.
@Holger Kletti Thanks :) I haven't tested it, but I would expect PO to work with Fhkl lists just as with regular Rietveld structure models. Everything needed to model the orientation is there and the refinement is not running in Le Bail mode.
Could you start with an abstract space group and initial lattice parameters rather than adopting an existing template?
I'm not sure I understand your question. If you start with a different space group, the peaks will be all over the place. As with any Rietveld refinement, you have to start with a model that is pretty close to the final solution. Otherwise the fitting algorithm will not find the correct minimum. The space group is never a refinable parameter, it has to be identified correctly prior to the refinement (e.g. during search-match or structure solution).
It would be great to get an email address and send all the details along with the photos.
The issue has been solved by email support. For the record: The support address is given on the Profex website.
Thank