I did Rietveld refinement for my x-ray diffraction data using the GSAS+EXPGUI package. The fit seems to be good. Now i wish to extract the Integrated intensity ( both calculated and observed) of all reflections from GSAS software. I aware of the reflist option in GSAS, but it gives 4 different values (highlited in the attached figure). Can some one explain me, in what way they are different?.
You can find this information in manual, page 219
FOSQ observed Fo2
FOTSQ Fo2 corrected for extinction and on scale of Fo2
FCSQ Fc2 with scale and extinction applied
FCTSQ Fc2 on absolute scale
@ Alexander B. Missyul
Thank you for the comments. Further i have a question regarding the submission of powder data to ICDD. If we wish to communicate a new powder diffraction data to the ICDD, Out of all these intensity values which one can be submitted as the calculated one?
None of these values is intensity, they are structure factors squared. The intensities include many other contributions. Check any textbook for the exact formula.
As for submission to ICDD, the special utility is provided for the contributors which can directly import data from several file types including GSAS and CIF. If you have any doubts, contact the responsible person directly using the contact information from the 'submission' section of the ICDD website.
- Badges
- Science topic
- Similar topics
- Engineering
- Electrical Engineering
- Electrodes