Easiest Way to do structural refinement using FullProf
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- เผยแพร่เมื่อ 23 ธ.ค. 2024
- This video is about structural refinement of Powder X-ray diffraction data using FulProf Suite Software. This video is for beginners and presents one of easiest Way to do structural refinement using FullProf Suite. It presents an easy way for Structure Refinement Strategy through highlighting every step involved in crystal structure refinement. In this video, I have performed structural refinement of BaTiO3 and Cu3TeO6. In both cases, I have systematically refined; 1) the factor scale, 2) the zero error, 3) the background, 4) the lattice parameters, 5) FWHM and shaper parameters (UVW, Extinct, Alpha 0 and Beta-0), 7) the atom positions etc.
I dont know how i have to appreciate you for this nice tutorial. Amazing...
The R values are quite high. Is the refinement Worthy of publishing?
Good morning everyone! thenk for the video, simply the best!
Thanks
Thank you for this video, please how can I get .dat file from ewcel? I get only csv file.
Thank you for this tutorial, but I can not find the cif file related to Y3Fe5O12(Ia3d=space group)?
I keep running into a "singular matrix" error. Am I trying to optimize too many parameters at once? Another issue is that my material is semi-crystalline... FWHM in raw data is about 1degree. Is my data good enough? I'm fitting based on a CIF.
Yes.
I keep running into error on intensity file, check your instr paramater problem. How can I fix it?
Why you have done AsyLin 45?? Could you please explain??
Hello Sir , can you please help me in refinement of composite material.
Thank you for your outstanding job. Could you tell me, how can I get FWHM, lattice strain and crystal size from this software?
The Profile parameters (U, V, W, ...) contains infomation about FWHM, lattice strain and crystal size. See FullProf manual for more details
I am having trouble with your method. Each time i click on run fullprof program after filling all the data it shows error of 'separator missing' and gives message to check the input file at some line also in your method if in pattern- data file- pattern calculation, on filling the value of theta inital, final and steps it gives the error in intensity file and says to check instr parameter.
I tried your method many times, but got same kind of error.
Iam also having the same problem.can you tell how to resolve this issue...
Dear, I am with some problems to identify where is the percentage of phases. In my case there is something bewteen 2 and 3 phases. Can anyone help me to understand what I need to do to resolve it? Sorry about any misunderstanding, English is not my first language.
Hi please can you help me with my refinement after i enter the cif I can't find their intensities thank for your help in advance
dear sir, following ur methode, some error shown in the pcr file.....what i can do.
Chi2 (Bragg contrib.): 316.7
=> ---------> Pattern# 1
=> Phase: 1
=> Bragg R-factor: 0.8886
=> RF-factor : 22.64
=> Negative GAUSSIAN and/or LORENTZIAN FWHM detected ...
=> Check the FWHM in the list of reflections given in the OUT file ...
=> Restart, eventually, with new values of half-width parameters ...
=> Normal end, final calculations and writing...
I have XRD file.Please tell me any software from which i can find out atomic position and lattice parameter.
Great work... Thank you very much
I have found some trouble during the same procedure, program is not running sowing this massage "Error on intensity file, check your instr parameter!" Please help me.
check your data formate and select correct data type in PCR.
Am also have a problem with starting of refinement before after .PCR file setting. The program say about "Error on Intensity file, check your instr parameter". I tryed to fill parameters manually without CIF. file, and in data file field i selected my data file, which converted from RAW format. But in this case it also doesn't work
Ambi Developer if you can share your data and PCR file, then only I can locate error. Most of time it is due to wrong data format selection or presence of Zero values in intensity.
Yes of course, can i send to you this files? I create .zip archive with data file, background data and .PCR file
you can send me (agashahee@gmail.com) your data.
hi i just want to ask, why did you change the AsyLim on th pcr to 45? what is its significance? thank you, I will really appreciate your reply :)
The observed XRD peaks are systematically broader which indicate that Lorentzian broadening is to be combined with the Gaussian profiles. To take care of that we select Pseudo-Voigt type profile.
But the observed XRD peaks at low angles have addtional asymmetic broadening. To take care of that, one need to refine Asymmetry "asym1, asym2, asym3, asym4". By put Asy = 45 degree, I just define upto with 2 thera (2theta =45) value, the program have to take care of peak Asymmetry.
and second, how would you do magnetic refinement of neutron diffraction data?
Please go through SUM file
How to take care of dual phase in the single powder data? How to add two structure information and estimate the phase fraction? It would be helpful if you could show a way around. Thanks in advance
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Hello .. I would like to thank you for the explanation and explanation in the videos .. But I have an inquiry and I want you to clarify .. I want an xrd account for the sample zns through the program of Full Proof
Dear Aga Shahee thanks for very helpfull tutorial video on Fullproof. Kindly if you upload a video on how we can do refinement of mutliphase XRD file on Fullproof.thanks
Curretly I am busy. Give me some time, I will do it.
Aga Shahee thanks for immediate response.. It will be very nice if you upload it soon..
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thank you dear Aga shahee ... i will watch it and i will need your help kindly reply with email ID...
Sir i am having singular matrix error...how can i remove that?
it says conv. not yet reached ->[Max] Shift (Bover_ph1_pat1)/(eps*Sigma) = 147.45> 1======================>>>CYCLE:
@@preetiyadav6540 what is solution for that
@@prernagupta4940 Mam that represents you are doing something wrong while performing your refinement
@@prernagupta4940 please check all of the inserted parameters properly ,check your that file and again repeat the refinement
@@preetiyadav6540 mam I have repeated many times but at chi 2 value 195 it shows singular matrix problem.
very nice refinement...
Thanks
I have one question that how do you determine the error in lattice parameters or B factors etc ( in case of anisotropic B) . Thanks
Please go through the SUM file
I am following the same procedure but the program says Error on Intensity file, check your instr parameter. I could not solve the problem. I will be appriciated if you could help me.
Thank you.
It may be due to incorrect data format selection in PCR. Please check it and if you are not able to solve it. Share the data and PCR, I will help you.
Respected Shahee I am Habib form Changwon National University South Korea. I applied your procedure but show some error during loading file in the 2nd step
@Muhammad Habib: It may be due to many reasons. As I already mentioned it may be due to incorrect data format selection in PCR or it may be due to the presence of zero intensity points. Which data formate (single column and double column file) are you using?
Please try to check it and if you are not able to solve it. Mail me data and PCR file, I will help you
Hi,how can we create .dat file on macM
I have no idea about MacM
@@ShaheeAga ok..thanks
error on intensity file. check you instr parameter!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! what the faq
Thank you Sir. This video is very useful for the beginners. Could you please provide some insight on how to do Rietvield refinement of composites having more than one phase simultaneously
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Thanks a lot sir. If I face any problem than I will ask you