I was doing Rietveld refinement for TMC material and got an error while running the program which is attached here in the form of image. Any help regarding this?
Sometimes PCR file get disturbed after 7 or 8 round of refinements or select more than 5 parameters for refinement simultaneously.
To avoid this type of problem, copy paste the pcr file on another after 4 round of refinement, because it will work as a backup file after disturbing pcr file.
Also check the V parameter in atoms profile, it must be in negative.
Dear Chaitanya,
This error often occur due to incomplete or incorrect structural model fed into the FullProf Program. So, check pcr file, XRD data file and its format. First refine few parameters rather than all parameters. I hope you will get the point.
Good Luck
Dinesh
Dear Dinesh Kumar,
Thank you for your answer but to be frank this is my first time on Rietveld or Program like Fullprof so I don't have any basic knowledge of the program. But as you said I tried again but the thing is I haven't refined any of the parameters. Also I have a doubt that this error might be causing because my material is not in single phase. There are two phases present in my material.
Joachim Breternitz
Sir, thank you for your valuable suggestion. I followed an online video tutorial for learning the use of Fullprof and in that video there was no such error. And I checked the profile file and it is in the correct format as mentioned in the tutorial and as you suggested there are no spaces in the filename. BTW it will be very kind of you if you can suggest me any material or help me in any kind to learn the step by step procedure to perform Rietveld refinement.Thanking you in anticipation.
Dear Chaitanya,
Can you send me pcr file and XRD data (.dat) file to see the actual problem?
Hello Dinesh,
I am attaching the data and pcr files here. For your reference the material is GeSe and its reported structure is orthorhombic. And looking the reported of GeSe xrd data I think that this is not single phase material, I think GeSe2 is also present.
Thank you for your help.
Joachim Breternitz
as per your valuable suggestion I tried changing the format of the file and it worked, but now I am getting another error which I am attaching here. And also I am learning from the examples given in the manual. Will give you some trouble again if I face any other difficulty. Thank you again for your help.Regards,
Chaitanya.
Dear Chaitanya Limberkar,
The XRD data which you have attached is not in proper format that's why you are getting such type of error. I am converted your data file in free format which you can use now. So, find the attachments.
Good Luck
Dinesh
Hello Dinesh Kumar
I tried your converted files and it worked very well. Thanks very much for helping me out with my problem. I am still learning this program so I will definitely face many more problems and for that will give you trouble again. But for now its working fine. Thanks very much once more for all of your help.
I found this issue after every two or three refinements. Please solve?
Dear Chaitanya Limberkar,
To overcome the above problem, check the entries of atomic positions, occupancies, and thermal coefficients. They may be changed to zero. So correct these entries.
With Regards
Dinesh Kumar
Sometimes PCR file get disturbed after 7 or 8 round of refinements or select more than 5 parameters for refinement simultaneously.
To avoid this type of problem, copy paste the pcr file on another after 4 round of refinement, because it will work as a backup file after disturbing pcr file.
Also check the V parameter in atoms profile, it must be in negative.
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