Dear Aga Shahee, I am able to generate .dic, .ind, .ord, .usp files except .pcr following your videos for profile fitting. But refinement is not proceeding due to the nongeneration of the .pcr file. what is the problem?
it is not about inserting or deleting peaks, it is about defining the position of our experimental observed peak observed. I just give the program the position of my XRD peak with the "insert peak" option. so I am inserting the peak position of our observed peaks. if by mistake I have clicked a place where peak did not leave, then I just click the delete that position. please watch my video again carefully and you will get an idea of what I am doing.
while downloading the cif files from materials project, I found that the primitive cell is a Triclinic P1 structure (for all crystals). How to convert this triclinic P1-primitive cell to the original symmetrized unit cell? and/or how to find the original crystal system from this primitive cell (triclinic P1) Is there any calculation or software is available? In my case, the XRD pattern was changed to another unknown phase after doping. How to solve my problem. Please explain this. Thanks in advance
This might mean that you have missed some information. Rietveld requires all places to be given some initial value before the Refinement can even be started. Check space group, thermal displacement parameters, occupancy, etc. However, if you are doing Profiling matching (like LeBail fitting), that does not require information about atomic coordinates, and occupancy (which means you don't touch the 'Atom' option- it will be inactive already, anyway, unless you are doing Rietveld.)
@@RohitKumar-ey3dw Sir profile fit refinement is a complete refinement, what is the importance of profile refinement, how I can do I refinement a compound whose atomic position I don't know?
@@KULDEEPSINGH-hl6oe One always needs initial input for atomic coordinates. The name "refinement" itself suggests that you are refining a structure model. In case you don't have information on the atomic coordinates of your compound, start with the atomic coordinates of some related compound, and then vary the atomic coordinates later during the refinement process. If you have some impurity in the XRD pattern, you will have to give some structural model to the impurity too, if you want to refine it as well and determine the percentage of impurity concentration. Impurities are usually guessed, and available crystallographic information can be used to model them.
I have completed all the process and the pcr file has generated but when i put pcr file into Edpcr and do changes in output setting acc to your video, and go for refinement, msg appears which says no "no reflection found> check your input data" Pls guide me what is solution
Click "Phases" -----then click "Constributtion to Patterns"---- then click "Reflection list" and then selected "automatically generated from space group symbol". I hope it will solve your issue
Dear Sir. Aga, I am facing a problem, whenever I try to upload my .dat file. The software said that the value of intensity is wrong. I have tried to fix it, but still can't find how to fix it. Can you please give me some suggestions about this? Thank you.
Most probably your XRD data is multiphase and so your index peaks don't belong to any single lattice and this program can't find any lattice for your given XRD pattern
DEAR AGA SHAHEE! I HAVE UPLOAD DAT FILE, IT SHOWS ERROR....THEN UPLOAD AN .XRDML FILE BUT IT SHOWS NO SOLUTION WHEN I HAVE RUN THE DIVCOL.....................WHAT I CAN DO.................PLEASE HELP???????
I think you are selecting the wrong format of your data in the FullProf. Check the format of your data file and the format you are selecting in running FullPorf, they should be the same. For XRD data with Single Intensity Column select "Free Formate" and For Two Column XRD data select "X, Y, Sigma" formate.
Nice work. How to control structural parameters
Dear Aga Shahee, I am able to generate .dic, .ind, .ord, .usp files except .pcr following your videos for profile fitting. But refinement is not proceeding due to the nongeneration of the .pcr file. what is the problem?
I watched the video. Is this the same like a LeBail fit? Or where is the difference=
It is LeBail fitting
Dear sir, how can we know that which peak we have to insert and which peak we have to delete
it is not about inserting or deleting peaks, it is about defining the position of our experimental observed peak observed. I just give the program the position of my XRD peak with the "insert peak" option. so I am inserting the peak position of our observed peaks. if by mistake I have clicked a place where peak did not leave, then I just click the delete that position. please watch my video again carefully and you will get an idea of what I am doing.
while downloading the cif files from materials project, I found that the primitive cell is a Triclinic P1 structure (for all crystals). How to convert this triclinic P1-primitive cell to the original symmetrized unit cell? and/or how to find the original crystal system from this primitive cell (triclinic P1) Is there any calculation or software is available?
In my case, the XRD pattern was changed to another unknown phase after doping. How to solve my problem. Please explain this. Thanks in advance
Sir How can we create cif file of unknown compound?
nice work
Thanks
what about profile matching? both are same?please reply me
Same
@@ShaheeAga thank you
Thankyou Aga,
I have a question, when I run the refinement, it say "NO REFLECTIONS FOUND -> Check your input data". What could Ido?
This might mean that you have missed some information. Rietveld requires all places to be given some initial value before the Refinement can even be started. Check space group, thermal displacement parameters, occupancy, etc. However, if you are doing Profiling matching (like LeBail fitting), that does not require information about atomic coordinates, and occupancy (which means you don't touch the 'Atom' option- it will be inactive already, anyway, unless you are doing Rietveld.)
@@RohitKumar-ey3dw Sir profile fit refinement is a complete refinement, what is the importance of profile refinement, how I can do I refinement a compound whose atomic position I don't know?
@@KULDEEPSINGH-hl6oe One always needs initial input for atomic coordinates. The name "refinement" itself suggests that you are refining a structure model. In case you don't have information on the atomic coordinates of your compound, start with the atomic coordinates of some related compound, and then vary the atomic coordinates later during the refinement process. If you have some impurity in the XRD pattern, you will have to give some structural model to the impurity too, if you want to refine it as well and determine the percentage of impurity concentration. Impurities are usually guessed, and available crystallographic information can be used to model them.
I have completed all the process and the pcr file has generated but when i put pcr file into Edpcr and do changes in output setting acc to your video, and go for refinement, msg appears which says no "no reflection found> check your input data"
Pls guide me what is solution
Click "Phases" -----then click "Constributtion to Patterns"---- then click "Reflection list" and then selected "automatically generated from space group symbol". I hope it will solve your issue
Dear Sir. Aga, I am facing a problem, whenever I try to upload my .dat file.
The software said that the value of intensity is wrong.
I have tried to fix it, but still can't find how to fix it.
Can you please give me some suggestions about this?
Thank you.
Intensity can't have negative values, it is unphysical
I've DAT file but I can not open DAT file on WinePLOTR-2006, version:0.50 June 2013. Please
help me.
Bablu Das try to install lastest version and if still you have issue. I will help you
@@ShaheeAga same is going with me plz sir help me around
@@subhashreesahoo9301 just try to update your fullprof version
I have the XRD data as a UXD file and so it didnt open with full proof. What can I do??
Save it in .dat format
Sir
I tried more times but PCR file not created
Most probably your XRD data is multiphase and so your index peaks don't belong to any single lattice and this program can't find any lattice for your given XRD pattern
but you can not refine atoms position using this technique and also occupencies of atom
It is a LeBail fit of Diffraction data profile. For atomic position and occupancies refinement, one has to perform full structure Rietveld refinement.
th-cam.com/video/mWNpIIwEcDk/w-d-xo.html
Above link is about structural refinement. I don't know how good my presentation is, but I tried my best.
can u send me the LMO manganite data file...need it..
Sorry for late reply. Are you in need of XRD data file of LaMnO3 ?
Aga Shahee I wanted to fit my LaNdSrMnO3 sample I hve xrd data but in fullproof struggling wid fitting parameter
Hetal Boricha let us discuss about your data through mail conversation. Please contact me at agashahee@ gmail.com
Nice VIDEO..
the data to graph, I have them in excel, how can I transfer them to notes format? help :((((
thanks!
www.techwalla.com/articles/how-to-convert-excel-to-dat
DEAR AGA SHAHEE! I HAVE UPLOAD DAT FILE, IT SHOWS ERROR....THEN UPLOAD AN .XRDML FILE BUT IT SHOWS NO SOLUTION WHEN I HAVE RUN THE DIVCOL.....................WHAT I CAN DO.................PLEASE HELP???????
I think you are selecting the wrong format of your data in the FullProf. Check the format of your data file and the format you are selecting in running FullPorf, they should be the same. For XRD data with Single Intensity Column select "Free Formate" and For Two Column XRD data select "X, Y, Sigma" formate.
Incomplete information dear