I tried to do single-crystal Rietveld Refinement on my single-crystal XRD data using the option "refinement on single-crystal data/ integrated intensity data" in Fullprof but it is giving error "Error reading the format item in the integrated intensity file." Recently I read one paper entitled as "Electron-phonon interactions and two-phonon modes associated with charge density wave in single crystalline 1T-VSe2" where they performed Reitveld Refinement on single-crystal XRD data. So, could someone please guide me on how to do this type of refinement in detail?
Dear Indrani Kar ,
FullProf permits the refinement of integrated intensity data for a Single Crystal refinement.
It can be performed alone or in combination with powder data.
Single crystal data or integrated intensities can be used as points in the single crystal integrated intensity file. There is a specific format set of readable file formats and some PCR file keys to be changed, all of them already described in the manual.
The structure factor calculation is the same as in powder diffraction; the only exception is that there is a simplification for powder diffraction because the reflections h and –h is always overlapped, so all the available features can be directly used with integrated intensity data.
Describe in detail here would be a very long message, not better than the FullProf Suite writer could give.
There is one single crystal refinement detailed example and explanation, given by Juan Rodríguez-Carvajal, the writer of FullProf Suite, Introduction to the Program FULLPROF: Refinement of Crystal and Magnetic Structures from Powder and Single Crystal Data, Juan Rodríguez-Carvajal, Laboratoire Léon Brillouin (CEA-CNRS), CEA/Saclay, 91191 Gif Sur Yvette Cedex, FRANCE, I believe it will be useful to read.
The file is freely available on the internet, is attached to this message.
Best regards,
WNM
Dear Indrani Kar
It is very possible but I think the error occurs when the DAT file was not generated well.
To know the steps for the refinement using fullprof software, you can read the page 5 of the document advised by Wagner Da Nova Mussel
Best regards
YES, It is possible. I tried a lot of software for it and I found Match! is the best, You can take a look at this tutorial.
https://www.youtube.com/watch?v=bV41avoVXJU
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