Can you please make a video on how to do Rietveld refinement using Fullprof for a 2 PHASE MATERIAL. SUPPOSE NFO AND PZT? it will be very helpful for me.
Thank you for letting me know the tutorial. When I press "Run fullprof program" at the end, a window called "program interrupted" appears, can you tell me the reason?
Thanks for your video, I follow your video step by step. I plan to refine MgH2, But why the intensity of the final result is 0? I have checked the raw data(.DAT), it's normal. why the intensity is 0 in the last? Looking forward to your replay, thanks!
i refine Xrd patteren but when i refine position of Oxygen atom its values comes out 13... 20 .. or somwhat higher number. will you please guide what is wrong with it. and what is the best way to do refinement step by step
Thank you So much for your interesting video. Is there any approximate way that I could get the structure and cell parameters from XRD for new material. i.e. it has no single crystal structure info. like (cif file).
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
really very helping video.. thank you for uploading this. sir i am trying to do this for tio2. My question is how i can know about x, y, z , b values for refinement???
how to know what is the allowed range for different reliable parameter
8 ปีที่แล้ว +1
Thank you so much for this usefull tutorial. You said that you will let us how to find out the parameters. When will we get it? I need the parameters for MgB2
Thank you so much, but How can I calculate the ratio between different phases, As I have monoclinic and tetragonal phases in my material ZrO2 and I need to calculate the ratio between them.
Thank you very much for commenting on this issue. You are right. In my practice, I do take care B factor after chi2 goes down below 1.5. thank you once again. it will be useful for viewers.
Hello. I work with SrMoO4 structure, and try to get atom coordinates of crystal elementary cell. To do this, am using Jana2006 for refinement my experemental diffraction peaks. But when R-factor decreases and my approximated peaks fit with experemental peaks, the got cell doesn't have oxide atoms. Sorry for my mistakes, and thank for this video!
Hello. Im trying to run this program in macOS Sierra and everytime I try to introduce the lattice parameters by clicking "Profile" in the refinement section the program shuts down...do you know anything about this problem. Thank you for the video!
Thank you so much for this video. I find a problem concerning the conversion of the XRDML to XLS, my PowDll can not do the work, is there any other solution, please?
Did you try like this inscilab.com/tips-tricks-tutorials/xrd-data-file-conversion-any-format-to-17-standard-format/ Let me know if this doesn't help to solve the problem.
B is atomic displacement factor , occ is occupency parameter (is the multiplicity ms of the site divided by the multiplicity of the general position m multiplied by the true occupancy )
@@mohammedsekkal6461 Thank you very much for your response. But, How to determine the atomic displacement factor and also the Occupancy parameter of atom for example "O" in your structure ?
Wonderful work. Really a good and reliable guide for Refinement. But how to get the Crystallographic parameters. I tried from COD but maximum "cif" file is there difficult to distinguish those needed parameters.
stay connected. I will upload a more detail tutorial. In that I will explain all the things you need to know. Please wait few days and stay connected. Thanks for interaction.
Ya surely. Eagerly waiting for your next video.If possible ping me in Research gate. Or mail me your Research gate link in my mail address karamdivya@gmail.com
I have uploaded a video (Rietveld refinement with FullProf (T#2)- How to Find Parameters to start refinement) just now. In this video you can find how to download CIF file.
what is "B" in the parameters? can i find it using VESTA? in VESTA, i've seen there are "U" values instead of "B" though i got Occ. values from there and x,y,z too
Thanks for your contribution. I want to know what Rp Rwp value should publish? RELIABILITY FACTORS WITH ALL NON-EXCLUDED POINTS FOR PATTERN or Conventional Rietveld Rp,Rwp? Please let me know.
Hello! I'm struggling with the refinement. I'm looking for a logical sequence of choosing parameters, and i noticed that sometimes you opened the "Atom" box to look at the numbers. Is there any connection between those numbers and which parameters you have to refine according to it? I don't like to randomly choose what to refine and hope for the best. But thanks a LOT. Your video helped me to learn from scratch!
Ray Young’s Refinement Strategy : scale factor (coeffcient) zero shift or specimen displacement (not both) --> Instrumental (zero option) linear background lattice parameters more background peak width, w atom positions preferred orientation u, v, and other profile parameters @Source by MIT lecture
I tried to load my XRD data by using fullprof. I found that the x-axis started from -1 to 1. How to change the value of x-axis to be 2theta? (I use 5 degree until 80 degree). Thank you in advance
Hi EWHT, Sorry to bother. After several times practices, two new questions emerged to me. Wondering if you can help me with them? 1. What does it mean when occupancy value is greater than 1? Is it that there's possibility for more than 1 atom to occupy the certain site? 2. Is there a reasonable range for B factor? Is a negative B value acceptable? Thanks in advance!
No problem. If you have doubt you can ask me. I also don't know many things and I can learn from you. 1. Occupancy can be greater than 1. For very simple way to understand (may not be accurate for all cases): consider and unit cell and see how many A, B, C, ..... elements are there per unit cell. Consider BaTiO3. Occ: Ba=1, Ti=1, O1=1, O2=2 Now if you try for BaZr0.2Ti0.8O3 then Zr=0.2 Ti=0.8 others are unchanged. There can be more accurate occupancy calculation which I didn't learn. In FullProf the occ values multiplied with same factor also may work same. Hence it can be 2, 2, 2, 4.......... But you should not try this way. 2. Yes. Just for working (don't consider as the most appropriate one): 0
I have installed Fullprof successfully and could load the DAT file, but unable to load the cif file, it is showing the error "Intel fortran visual runtime error" and them some edpcr.exe unknown and so on, how to solve this, is this from the software or OS?
I am not sure. Let's check this.. Is it possible for you use another system and check? If not uninstall and restart and reinstall. Make sure your java is updated.
I have an error when I run the program...It results in an error reading the pcr file (and I selected the option to create a new one in output->PCR Update: Create CODFIL.NEW) and it asks for a resolution file... It says: => Error reading the PCR file *.PCR ... => Zero half-width parameters for phase 2 and NO resolution-file provided! => Please provide a resolution file (Res\=0) or give appropriate values for U, V, W, X, Y .. What am I doing wrong?
HI, for resolution file, if you don't have one you have to select None in Patterns ->Geometry/IRF, or in the editor RES must be flag with 0 instead of 1 or a different number than 0. If you don't use a resolution file, there must be numbers different to 0 in the values U, V, and W in Refinment -> Profile box or in the flags of U, V, and W in the editor. If you use a resolution file you values of U,V, and W must be set in 0. Also, it seems you are refinment two different phases for the same pattern, weather it is the case, you have to set a number in every box of the program for both phases. If you just want to work with one phase, you have to delete the second phase in Phases - > (select the extra phase by using the arrow in Next or Previous) Delete. I hope this advice helps you.
There are 3-4 articles on refinement listed in the following link. please follow to learn this. inscilab.com/category/tips-tricks-tutorials/rietveld-refinement/
Great Tutorial. Waiting for your next upload related to x y z coordinates. At the end you mentioned all parameters should be in allowed range, if it get exceed how to find out that or in simple if they are highlighted in red color is that mean they are exceeding allowed range?
Happy to know that it is useful. I mentioned about the parameters...............Yes there is an allowed range for each of them. If in your final stage of refinement those are not in the allowed range than the values you get are mostly wrong. Some researchers already asked for a step by step guide. I am trying to make it. Soon I will upload that to an website. ... Anyway, I am not an expert. I just found easier way and sharing it..........
Sir, In Rietveld refinement results, Parameters like a, b, c , there is numbers in brackets. what are those numbers? for example a (Å)=3.2534 (2), c (Å)= 1.6235 (3)
Hi Sir I have joined in Ph.D. recently, this video is very much useful for me and am unable to find out the parameters and didn't get your video tutorial too. can I get that video link, sir? Sir, kindly tell me how I get the parameter list for Zn3V2O8
There are 4 articles here inscilab.com/category/tips-tricks-tutorials/xrd/ Read these to understand xrd before refinement. Let me know after reading if you still have trouble.
Convert it to XY or any other format and open it in Origin or excel. then export as ASCII (.dat) format. inscilab.com/tips-tricks-tutorials/xrd-data-file-conversion-any-format-to-17-standard-format/
hello I have the same material PZT but i want to refine two phases, i never start the refinement with Ki2 less than 30 how you started it with 7. also how can i found the values of W V U? I run the refinement through PCR file not the editor program - how can i get the start a b c and other parameters from a good source? also if i have a group of samples have a small additive which parameters should be constant for all the samples if the samples have the same preparation conditions and the XRD measurements done on the same instrument. I hope you can help me to find a start point for my XRD data.
Thank you so much, I have a question about sample that no have CIF file.If there is no CIF file of sample and this sample has not been created before and there is no information about the position of its atoms, how can we create the file related to that sample ourselves? Thanks in advance 🌺
hi, first of all i want to say thanks for sharing your knowledge. i am facing an error. like "some scattering coefficients not found" how do i proceed?
@@sherazyousaf3220 THANK YOU SO VERY MUCH, another issue that i face is finding the correct values of Biso or B , because all the .CIF file has, x, y, z and occ but No B or Biso , can you please tell me, How to I find it and I have seen the following video "Rietveld refinement with FullProf (T#2 ) │ How to Find Parameters to start refinement" but still i could not make it out, can you please help me in this regard?
Hello sir, I tried your procedure of refinement but I'm getting an error of singular matrix each time at the end and graph is not generating...plz help.
TOPAS can do multi phase weight fraction refinement, and no limits to the number of phases, I'v seen a man refine a 30+phases pattern, I want to learn the Fullprof, but the homepage says :"Multi-phase (up to 16 phases) ", is that true?
I have no idea about TOPAS. I know only, it's a commercial software. I didn't try even more than 3 phase refinement with FullProf. I haven't faced such situation where I have to refine more number of phases together. Is it important for you to refine more than 3-4 phases?
My file is going into loop. I'm getting run time error- forrtl severe (24) end-of-file during read unit 4.Can you tell me from where you have got the values of occupancy and isotropic displacement parameters(B)?
Occupancy: You have to calculate from unit cell (one of the 2 methods) B(iso): I don't know the structure/material your trying for. (for rough) try to keep below 1 and not negative. e.g. one of B(s) is coming -2.3, then you can fix it at 0. if it is coming +2.3 make it 0.99 I know some of the run time errors. it can be a bug. try to keep file and folders name as simple as possible. I am trying to write an elaborate description. But late due to other works. Once it is done I will let you know. Stay connected. Thank you
I don't use CIF directly in refinement. I use the info in CIF and enter those manually in PCR. If you want to just visualize the pattern from a CIF file, then this could be useful th-cam.com/video/SY8CJuzyNmE/w-d-xo.html I am not sure, if this is what you wanted. Let me know, if you want to discuss it further.
You have to do a search before performing refinement. Otherwise you have to start from scratch with lots of assumption. That will take a huge time. My next video will solve your problem I guess.
Sir, let me know what does mean of X, Y, Z, b and occ and how can I get these parameters for SrBi2Nb2O9. I anticipate a precise reply from you as soon as possible.
Please see here: prism.mit.edu/xray/oldsite/6a%20Fundamentals%20of%20Rietveld%20Refinement%20XRD%20Simulation.pdf www.researchgate.net/post/On-Fullprof-seftware-How-I-could-Fill-in-correctly-B-and-OCC-columns
This video is easy to perform refinement. I have a question. I tried to run the full prof program but the chi square value is not going below 12.4 . some peak intensity is less thanthe experimental data and some intensity is more. what should I do?
Try with a b c parameters, one by one in cyclic order and then 2 together. In between check other parameters and again repeat. let me know if any change. Please reply even if the value goes high instead going down. I will see if I can understand.
Maybe I am silly but can someone tell me how to find the X Y Z and B for the atoms in the phase I am using? I watched the video for getting the parameters but could not see it. Please help!
Thank you for amazing vedio but I have a problem when I am trying to extract the Final results it keeps giving me error I entered everything right but I don't know where is the problem can you help me
after doing all the steps , while running the full prof programme, i am getting an error like " program interrupted ." error reading a profile data file " please suggest me what should I do ?
''Program interrupted'' is due to the bugs in FullProf, i.e it can't read or find your profile data file. What to do? First of all, be sure that you check everything step by step, don't neglect anything! For example, the reason could be: 1. XRD data contains zero value in intensity, 2.use short name when you save your data, 3. be sure that you save your XRD data in the right folder such that FullProf can read it, 4. save the XRD data as ''yourfilename.dat'' format with save type ''text Document- MS-DOS Format'', etc. These are small mistakes that people neglect but the software doesn't ;) Good luck!
Hi Shikha, no need of conversion. You just have to export as ASCII file with .dat extension. you can do it from Excel or Origin datasheet. Let me know if you have problem in doing that.
Hi, I just installed the program. I searched about how to increase the number of iterations. Because, you are using 20, but the default setting of the program is 5. how can I change this to have the same number of iterations you have or even more?
I think you mean innn the FullProf PCR editor window...the 4th button on the right is indeed called "refinement". But I want to change that in MAUD, not in FullProf. I just posted the comment in the wrong. I should have posted the comment here: th-cam.com/video/8ErThaqgD-A/w-d-xo.html (@7:05 you can see the number of iterations is 20)
I found it in MAUD. It is in Analysis -> Options -> Algorithms options -> Iterations number : # -> Ok Thanks for helping. Also, do you know why the B in the useful parameters for Pb is 0.57328? Because if you download the .cif file he uses and you open it in MAUD you can see that the B parameters for all elements of Pb Zr0.52 Ti0.48 O3 are all zero.
Odd Eology I don't know; actually, B should be refined, overall B could be useful for non very crystalline samples, but individual B is the recommended option in refinement. When you load a.cif file in FullProf you have to set the B individuals values to 0 and then you can start the refinement. I suppose you have to set them to 0 in any program. B varies with temperature, but is very dependant of the type of bond (covalent or ionic). If you check different .cif files for many structures with Pb, you are going to be able to see different B values for Pb. Some people could recommend you to set a B individual value if you are having troubles with its refinement. I hope this can help you.
What the last line says. I mean... while run, the main window will show the process. If you see carefully, you can find the error in the last line. Let me know what it says.
What I am showing here is my experience only. I have not much knowledge. So far i know that FullProf can handle this. Keep trying cyclic way in the refinement of atom and phase crystal information section. I will try to find out a solution for you.
Dear Sir, can I send a sysytem to you its only TiO2 with anatase single phase but in that I think Zero, displacement for 2theta shift and Preffered orientation to scale up the intensity and both may be used all other things I have tried in MAUD but problm is with only one most intense peak fitting Can u please try my mail ID is sanjeevgupta021@gmail.com Please share your I can send you a direct PCR file so it will take less time for you
Thank you very much you're kindly video. In my case also use .xrdml file from PANalytical XRD. I already change to .dat file from .xrdml file. But i get some problem which is error. Error is "error reading a profile DATA file" how can i solve this problem? if you know this happen please give me some advice. thank you.
Please open the data file and manually check for missing or inappropriate data. It can be zero intensity or a negative value. Remove those wrong data points.
I had the same problem, but I solved it. It's an error in format conversion; you probably started with a .csv file and converted it to .dat. Start with the .xy file and use a nice text editor such as Notepadd++ or Atom to convert it from .xy to .DAT format [and add the 5 empty spaces]. I did this and it solved my problem.
Thank you for this highly informative video. Please after the refinement process how can I obtain my desired quantitative parameters like crystallite size, strain, preferred growth direction etc. Thanks
Sir first of all, thank you for this video. I tried this one and it was very easy to follow your instruction. But at last when I try to run the program the program is interrupted and a warning box appear with instruction 'program interrupted'. What may be the mistake?? Please help me...
Thanks a lot for making this video and sharing it here. It's very useful for the beginners. Please tell us how to find the x,y,z,B and occ. values of the elements. I am in urgent need of these values for BaSnO3 but finding it hard to find them. Your help will be highly appreciated. Thanks in anticipation.
Thank you. Students/researchers comment/appreciation is the only thing make me happy and inspire to do more.......... I am not much familiar with BaSnO3. I did a little home work for you. Try the following information. But don't get angry on me if don't work for you. Sp. Gr. cubic P m -3 m/ or something else from cubic a=b=c=4.12, 4.11 or 4.109 A alpha=beta=gamma=90 element------Occ----x-------y---------z-----B--- Ba--------------1------0.5------0.5-----0.5---0----- Sn---------------1-------0--------0---------0-----0--- O-----------------1-----0.5------0---------0-----0---- After a sufficient number of steps/improvement refine B as the above values are not correct. These are okay to start with.
I´m starting learning rietveld refinement and your video is so useful, but I have some questions. First, Why do I have to press 6 times the keyboard enter in the data?. Second, is about FWHM ( range of calculation of a single of reflection) the valor 15.000 Is it depend of U,V,W?. Another doubt is about the phases, imagine the my pattern have , for example, 2 phases How should I proceed? to do rietveld refinement.
It is very useful.but i did not understand How to find out the useful parameters for MEtal oxide Monoclinic Mn2V2O7.Any body having idea please let me know.
Thank you for the tutorial. I have a question by the way. Whenever I try to run the fullprof program, my refinement stops and I get an error message 'error reading profile data'. I looked into my data file many times and I don't think there are any mistakes in the file. I did exactly like what you have shown in the tutorial. I first converted the file to .xls and then saved the .xls file as text file. Then I pressed enter 6 times in the text file and saved as a data file. Do you have any suggestions for me? I would be willing to provide my data if you can give me your email address
Ruwaid and Muhammad, I am sorry for the late response. I lost access to YT due to some technical error. And nor after 1 year the team recovered it. I hope you guys solved it by now.
@@lightningsoft8932 please open your data file and read manually. I guess there are some data points There can be some other errors. for example: 1. Negative intensity 2. more than one point (like 12000.51.25) 3. unnecessary coma, space or other symbol Modify those points with approximate values looking at nearby points.
![[안방1열 풀캠4K] 베이비몬스터 'DRIP' (BABYMONSTER FullCam)│@SBS Inkigayo 241110](http://i.ytimg.com/vi/AQ4RIghEvUs/mqdefault.jpg)
Dear sir,
Thank you for making such simple video. It helped me alot.
With regards
Prateek Bhojane
Reseracher
Happy to know that. Stay connect. Soon a series will be published. Thank you
Can you please make a video on how to do Rietveld refinement using Fullprof for a 2 PHASE MATERIAL. SUPPOSE NFO AND PZT? it will be very helpful for me.
How can we calculate the x,y,z and occupancy values without using CIF file??
thank you very much you really help me i just want to ask you how i know the range of parameters and the cycle of refinement it is by choice
Thank you for letting me know the tutorial. When I press "Run fullprof program" at the end, a window called "program interrupted" appears, can you tell me the reason?
Check file names. Make simple and small.
Check data file manually if there is any wrong data point. Delete it.
Check the parameters you entered.
The x,y,z,B and occ .Are they found out by wyckoff position??
Can you help me to get the structural information of spinal and rocksalk Li4Ti5O12
Thanks for your video, I follow your video step by step. I plan to refine MgH2, But why the intensity of the final result is 0? I have checked the raw data(.DAT), it's normal. why the intensity is 0 in the last? Looking forward to your replay, thanks!
i refine Xrd patteren but when i refine position of Oxygen atom its values comes out 13... 20 .. or somwhat higher number.
will you please guide what is wrong with it. and what is the best way to do refinement step by step
Thank you So much for your interesting video. Is there any approximate way that I could get the structure and cell parameters from XRD for new material. i.e. it has no single crystal structure info. like (cif file).
Please check the xrd tutorial section on our website. There are many article on this topic.
@@InSciLab could you please suggest some links for any?!
Many thanks for your efforts
There are 4 articles here inscilab.com/category/tips-tricks-tutorials/xrd/
Thank you for the video, but I wonder why did you used 0.354 instead of 0.0354 for Pb @14.02 ,, thanks again for your efforts
How to change CIF file to PCR datafile without vesta and how to do refinement?
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
really very helping video.. thank you for uploading this. sir i am trying to do this for tio2. My question is how i can know about x, y, z , b values for refinement???
how to know what is the allowed range for different reliable parameter
Thank you so much for this usefull tutorial. You said that you will let us how to find out the parameters. When will we get it? I need the parameters for MgB2
Thank you so much, but How can I calculate the ratio between different phases, As I have monoclinic and tetragonal phases in my material ZrO2 and I need to calculate the ratio between them.
Good introductory one but B should not be negative. Mind it.
Thank you very much for commenting on this issue.
You are right.
In my practice, I do take care B factor after chi2 goes down below 1.5.
thank you once again. it will be useful for viewers.
Please tell me, how to get the values of atomic positions i.e. x, y, z, b and occupancy values?
WinPLOTR does not draw the graph. It shows 'WinPLOTR is reading the data' for a long time.
. what is the other parameters that used to reduce X^2 to less than 1.5
thank you
Hello. I work with SrMoO4 structure, and try to get atom coordinates of crystal elementary cell. To do this, am using Jana2006 for refinement my experemental diffraction peaks. But when R-factor decreases and my approximated peaks fit with experemental peaks, the got cell doesn't have oxide atoms. Sorry for my mistakes, and thank for this video!
Hello. Im trying to run this program in macOS Sierra and everytime I try to introduce the lattice parameters by clicking "Profile" in the refinement section the program shuts down...do you know anything about this problem. Thank you for the video!
Thank you so much for this video.
I find a problem concerning the conversion of the XRDML to XLS, my PowDll can not do the work, is there any other solution, please?
Did you try like this inscilab.com/tips-tricks-tutorials/xrd-data-file-conversion-any-format-to-17-standard-format/
Let me know if this doesn't help to solve the problem.
Hi Dear, thanks for your education
I'm a nano toxicologist
How can we relationship together about make Cif fill?
Thanks a lot
Do you mean you want to make a CIF file for a material?
Thank you very much for the video!! There is one question about Useful parametres :
What does B and OCC represent in the table of atoms ??
B is atomic displacement factor , occ is occupency parameter (is the multiplicity
ms of the site divided by the
multiplicity of the general
position m multiplied by the true occupancy )
@@mohammedsekkal6461 Thank you very much for your response.
But, How to determine the atomic displacement factor and also the Occupancy parameter of atom for example "O" in your structure ?
Wonderful work. Really a good and reliable guide for Refinement. But how to get the Crystallographic parameters. I tried from COD but maximum "cif" file is there difficult to distinguish those needed parameters.
stay connected. I will upload a more detail tutorial. In that I will explain all the things you need to know. Please wait few days and stay connected. Thanks for interaction.
Ya surely. Eagerly waiting for your next video.If possible ping me in Research gate. Or mail me your Research gate link in my mail address karamdivya@gmail.com
Check your inbox.
I have uploaded a video (Rietveld refinement with FullProf (T#2)- How to Find Parameters to start refinement) just now. In this video you can find how to download CIF file.
how to find out related samples parameter...I m working with manganite...I m struggling wid refinment.. help me..
what is "B" in the parameters? can i find it using VESTA? in VESTA, i've seen there are "U" values instead of "B" though i got Occ. values from there and x,y,z too
Thanks for your contribution. I want to know what Rp Rwp value should
publish? RELIABILITY FACTORS WITH ALL NON-EXCLUDED POINTS FOR PATTERN or
Conventional Rietveld Rp,Rwp? Please let me know.
Conventional Rietveld Rp,Rwp is okay to publish. Are they differ from each other much for your case?
Yes there is a big difference. What to do?
thank you so much this video was very useful to me
can you please tell me how to find the useful parameters.
waiting for your reply
Did you ever get an answer to this question?
Hello! I'm struggling with the refinement. I'm looking for a logical sequence of choosing parameters, and i noticed that sometimes you opened the "Atom" box to look at the numbers. Is there any connection between those numbers and which parameters you have to refine according to it? I don't like to randomly choose what to refine and hope for the best. But thanks a LOT. Your video helped me to learn from scratch!
Ray Young’s Refinement Strategy :
scale factor (coeffcient)
zero shift or specimen displacement (not both) --> Instrumental (zero option)
linear background
lattice parameters
more background
peak width, w
atom positions
preferred orientation
u, v, and other profile parameters
@Source by MIT lecture
I tried to load my XRD data by using fullprof. I found that the x-axis started from -1 to 1. How to change the value of x-axis to be 2theta? (I use 5 degree until 80 degree). Thank you in advance
Sir
How can i got this Peramter of C3N4
Thanks a lot for this very important video...but i have one question how to find atomic position of the material???
Really helpful for the beginners
Hi EWHT,
Sorry to bother. After several times practices, two new questions emerged to me. Wondering if you can help me with them?
1. What does it mean when occupancy value is greater than 1? Is it that there's possibility for more than 1 atom to occupy the certain site?
2. Is there a reasonable range for B factor? Is a negative B value acceptable?
Thanks in advance!
No problem. If you have doubt you can ask me. I also don't know many things and I can learn from you.
1. Occupancy can be greater than 1. For very simple way to understand (may not be accurate for all cases): consider and unit cell and see how many A, B, C, ..... elements are there per unit cell. Consider BaTiO3. Occ: Ba=1, Ti=1, O1=1, O2=2 Now if you try for BaZr0.2Ti0.8O3 then Zr=0.2 Ti=0.8 others are unchanged. There can be more accurate occupancy calculation which I didn't learn. In FullProf the occ values multiplied with same factor also may work same. Hence it can be 2, 2, 2, 4.......... But you should not try this way.
2. Yes. Just for working (don't consider as the most appropriate one): 0
Got it! This means a lot to me! Much appreciation for your answer!
from where did you get the useful parameter file
how we can get x y z values? and cell parameters? please guide
Please check our website for related information. 5 articles here inscilab.com/category/tips-tricks-tutorials/rietveld-refinement/
I have installed Fullprof successfully and could load the DAT file, but unable to load the cif file, it is
showing the error "Intel fortran visual runtime error" and them some edpcr.exe unknown and so on, how to solve this, is this from the software or OS?
I am not sure. Let's check this..
Is it possible for you use another system and check? If not uninstall and restart and reinstall. Make sure your java is updated.
superb
Thank you somuch
I have an error when I run the program...It results in an error reading the pcr file (and I selected the option to create a new one in output->PCR Update: Create CODFIL.NEW) and it asks for a resolution file...
It says:
=> Error reading the PCR file *.PCR ...
=> Zero half-width parameters for phase 2 and NO resolution-file provided!
=> Please provide a resolution file (Res\=0) or give appropriate values for U, V, W, X, Y ..
What am I doing wrong?
HI, for resolution file, if you don't have one you have to select None in Patterns ->Geometry/IRF, or in the editor RES must be flag with 0 instead of 1 or a different number than 0. If you don't use a resolution file, there must be numbers different to 0 in the values U, V, and W in Refinment -> Profile box or in the flags of U, V, and W in the editor. If you use a resolution file you values of U,V, and W must be set in 0. Also, it seems you are refinment two different phases for the same pattern, weather it is the case, you have to set a number in every box of the program for both phases. If you just want to work with one phase, you have to delete the second phase in Phases - > (select the extra phase by using the arrow in Next or Previous) Delete. I hope this advice helps you.
How did you find structural information like a, b, c, B, Occ? Please help!
There are 3-4 articles on refinement listed in the following link. please follow to learn this. inscilab.com/category/tips-tricks-tutorials/rietveld-refinement/
How to convert as .ASC file to xrdml file ? I have an .ASC file. I can't get the background points without converting it to xrdml file?
Which software do you use to read .ASC file?
You can open it using Xpert Highscore and convert it.....
my original xrd file is in txt file, how do i convert to XRDML file
Could you please suggest me some good open access database where i can easily check the x y z and occupancy values? thanks
How could i obtain the useful parameters and from which software
Great Tutorial. Waiting for your next upload related to x y z coordinates.
At the end you mentioned all parameters should be in allowed range, if it get exceed how to find out that or in simple if they are highlighted in red color is that mean they are exceeding allowed range?
Happy to know that it is useful.
I mentioned about the parameters...............Yes there is an allowed range for each of them. If in your final stage of refinement those are not in the allowed range than the values you get are mostly wrong. Some researchers already asked for a step by step guide. I am trying to make it. Soon I will upload that to an website. ... Anyway, I am not an expert. I just found easier way and sharing it..........
An you please specify allowed range for each parametr
Also I am using mixed ferries Mg1-xZnxFe2O4 and my problem I don't Know the atom position and occupation can you help me please find it
Sir, In Rietveld refinement results, Parameters like a, b, c , there is numbers in brackets. what are those numbers? for example a (Å)=3.2534 (2), c (Å)= 1.6235 (3)
The error limit.
@@InSciLab which file gives this information
in a file i got a (Å)=3.2534 (0) what does it mean
Hi Sir
I have joined in Ph.D. recently, this video is very much useful for me and am unable to find out the parameters and didn't get your video tutorial too. can I get that video link, sir?
Sir, kindly tell me how I get the parameter list for Zn3V2O8
There are 4 articles here inscilab.com/category/tips-tricks-tutorials/xrd/
Read these to understand xrd before refinement.
Let me know after reading if you still have trouble.
I got my XRD data in .BRML file format. how to open it in fullprof?
Convert it to XY or any other format and open it in Origin or excel. then export as ASCII (.dat) format. inscilab.com/tips-tricks-tutorials/xrd-data-file-conversion-any-format-to-17-standard-format/
Do you have any ZnO data files pxrd? i have some coumpounds with zno i want to do refinement
hello
I have the same material PZT but i want to refine two phases, i never start the refinement with Ki2 less than 30 how you started it with 7.
also how can i found the values of W V U?
I run the refinement through PCR file not the editor program - how can i get the start a b c and other parameters from a good source?
also if i have a group of samples have a small additive which parameters should be constant for all the samples if the samples have the same preparation conditions and the XRD measurements done on the same instrument.
I hope you can help me to find a start point for my XRD data.
Great! then the new series I am uploading will be helpful to you. Stay connected.
can you explain how to add second phase to refine samples that include impurity phase.
When I am run the pcr file their is a problem occurs, your space group is illegal. so how to fix the problem.
I faced this issue.
You are missing some space. Use space between letters and numbers while writing space group.
My data file says error when i run edpcr what could be the possible reasons?
Check data points manually.. It could be one or more intensity negative values, delete those or make positive.
Thank you so much, I have a question about sample that no have CIF file.If there is no CIF file of sample and this sample has not been created before and there is no information about the position of its atoms, how can we create the file related to that sample ourselves?
Thanks in advance 🌺
Try find a most closest structure. If not let me know the details. I will try to find out.
hi, first of all i want to say thanks for sharing your knowledge. i am facing an error. like "some scattering coefficients not found" how do i proceed?
Done, i have fixed it,
you are a troubleshooter . Great!
@@sherazyousaf3220 but how did you fix it, i too face the same issue , can you let me know please?
@@rangu3 i was adding charge on my elements.
When i remove charge, then error solved.
@@sherazyousaf3220 THANK YOU SO VERY MUCH, another issue that i face is finding the correct values of Biso or B , because all the .CIF file has, x, y, z and occ but No B or Biso , can you please tell me, How to I find it and I have seen the following video "Rietveld refinement with FullProf (T#2 ) │ How to Find Parameters to start refinement" but still i could not make it out, can you please help me in this regard?
Hello sir, I tried your procedure of refinement but I'm getting an error of singular matrix each time at the end and graph is not generating...plz help.
TOPAS can do multi phase weight fraction refinement, and no limits to the number of phases, I'v seen a man refine a 30+phases pattern, I want to learn the Fullprof, but the homepage says :"Multi-phase (up to 16 phases) ", is that true?
I have no idea about TOPAS. I know only, it's a commercial software. I didn't try even more than 3 phase refinement with FullProf. I haven't faced such situation where I have to refine more number of phases together. Is it important for you to refine more than 3-4 phases?
Thank you for the reply. You are right, I just curious the differences between them.
What determines the Rexp value?
how to get structural information for my material?
My file is going into loop. I'm getting run time error- forrtl severe (24) end-of-file during read unit 4.Can you tell me from where you have got the values of occupancy and isotropic displacement parameters(B)?
Occupancy: You have to calculate from unit cell (one of the 2 methods)
B(iso): I don't know the structure/material your trying for. (for rough) try to keep below 1 and not negative. e.g. one of B(s) is coming -2.3, then you can fix it at 0. if it is coming +2.3 make it 0.99
I know some of the run time errors. it can be a bug. try to keep file and folders name as simple as possible.
I am trying to write an elaborate description. But late due to other works. Once it is done I will let you know. Stay connected. Thank you
Thanks.I am working on ZnO and SnO2
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
I don't use CIF directly in refinement. I use the info in CIF and enter those manually in PCR.
If you want to just visualize the pattern from a CIF file, then this could be useful th-cam.com/video/SY8CJuzyNmE/w-d-xo.html
I am not sure, if this is what you wanted.
Let me know, if you want to discuss it further.
@@InSciLab thank you so much for your help I will try this
wonderful work. But kindly, how can i found the values of x y z
You have to do a search before performing refinement. Otherwise you have to start from scratch with lots of assumption. That will take a huge time. My next video will solve your problem I guess.
Sir, let me know what does mean of X, Y, Z, b and occ and how can I get these parameters for SrBi2Nb2O9. I anticipate a precise reply from you as soon as possible.
Please see here: prism.mit.edu/xray/oldsite/6a%20Fundamentals%20of%20Rietveld%20Refinement%20XRD%20Simulation.pdf
www.researchgate.net/post/On-Fullprof-seftware-How-I-could-Fill-in-correctly-B-and-OCC-columns
Thank you so much for this useful tutorial. You said that you will let us how to find out the parameters. When will we get it?
Soon. I am going to start a series soon. Please wait. I am sorry for delay. Thank you
This video is easy to perform refinement. I have a question. I tried to run the full prof program but the chi square value is not going below 12.4 . some peak intensity is less thanthe experimental data and some intensity is more. what should I do?
Try with a b c parameters, one by one in cyclic order and then 2 together. In between check other parameters and again repeat.
let me know if any change. Please reply even if the value goes high instead going down. I will see if I can understand.
Thanks for replying. I will do accordingly and inform you.
Sir, can you provide the order of the refinement that which parameter is refined first, second or combination of?
Scale factor>abc>background
Do cyclic
then combination
Then UVW
Repeat all
Add other things you want to refine.
Maybe I am silly but can someone tell me how to find the X Y Z and B for the atoms in the phase I am using? I watched the video for getting the parameters but could not see it. Please help!
Please visit our website. You may find something or some hints. If you do not find anything let me know.
I would like to learn using your example of XRD data, could you please send it to me?
how to find the useful parameters?
Please check our website InSciLab or previous video and comments. We have discussed this many times.
Hello. Is this only applicable for single phase samples?
No. You can use this for multi-phase also.
Thank you for amazing vedio but I have a problem when I am trying to extract the Final results it keeps giving me error I entered everything right but I don't know where is the problem can you help me
after doing all the steps , while running the full prof programme, i am getting an error like " program interrupted ." error reading a profile data file " please suggest me what should I do ?
have you solve the problem yet? can you teach me how to fix the error?
''Program interrupted'' is due to the bugs in FullProf, i.e it can't read or find your profile data file. What to do? First of all, be sure that you check everything step by step, don't neglect anything! For example, the reason could be: 1. XRD data contains zero value in intensity, 2.use short name when you save your data, 3. be sure that you save your XRD data in the right folder such that FullProf can read it, 4. save the XRD data as ''yourfilename.dat'' format with save type ''text Document- MS-DOS Format'', etc. These are small mistakes that people neglect but the software doesn't ;) Good luck!
i want data file for practice of Rietveld refinement can you provide me
Please check our website InSciLab
i have data in xls format. how to convert??
Hi Shikha, no need of conversion. You just have to export as ASCII file with .dat extension. you can do it from Excel or Origin datasheet. Let me know if you have problem in doing that.
Hi, I just installed the program. I searched about how to increase the number of iterations. Because, you are using 20, but the default setting of the program is 5. how can I change this to have the same number of iterations you have or even more?
IN the box Refinement -> Cycles of rifanement, is the firs box. Or in the editor is NCY.
I think you mean innn the FullProf PCR editor window...the 4th button on the right is indeed called "refinement". But I want to change that in MAUD, not in FullProf. I just posted the comment in the wrong. I should have posted the comment here:
th-cam.com/video/8ErThaqgD-A/w-d-xo.html
(@7:05 you can see the number of iterations is 20)
Ok.
I found it in MAUD.
It is in Analysis -> Options -> Algorithms options -> Iterations number : # -> Ok
Thanks for helping.
Also, do you know why the B in the useful parameters for Pb is 0.57328?
Because if you download the .cif file he uses and you open it in MAUD you can see that the B parameters for all elements of Pb Zr0.52 Ti0.48 O3 are all zero.
Odd Eology I don't know; actually, B should be refined, overall B could be useful for non very crystalline samples, but individual B is the recommended option in refinement. When you load a.cif file in FullProf you have to set the B individuals values to 0 and then you can start the refinement. I suppose you have to set them to 0 in any program. B varies with temperature, but is very dependant of the type of bond (covalent or ionic). If you check different .cif files for many structures with Pb, you are going to be able to see different B values for Pb. Some people could recommend you to set a B individual value if you are having troubles with its refinement. I hope this can help you.
Sir i am facing a problem "program interrupted" error reading a profile DATA FILE
Check the data file manually. There can be some invalid data points. Let me know if after checking.
@@InSciLab Checked.no sir still i am facing same problem.
Is your entered space group accepted by the software?
@@InSciLab yes sir.It is P63mc for ZnO
What the last line says.
I mean... while run, the main window will show the process. If you see carefully, you can find the error in the last line. Let me know what it says.
Sir can you please tell some times due to preffered orientation intensity of one peak is so large it is not matching during refinemnt so what to do
What I am showing here is my experience only. I have not much knowledge. So far i know that FullProf can handle this. Keep trying cyclic way in the refinement of atom and phase crystal information section. I will try to find out a solution for you.
Dear Sir, can I send a sysytem to you its only TiO2 with anatase single phase but in that I think Zero, displacement for 2theta shift and Preffered orientation to scale up the intensity and both may be used all other things I have tried in MAUD but problm is with only one most intense peak fitting Can u please try my mail ID is sanjeevgupta021@gmail.com Please share your I can send you a direct PCR file so it will take less time for you
Thank you very much you're kindly video. In my case also use .xrdml file from PANalytical XRD.
I already change to .dat file from .xrdml file.
But i get some problem which is error.
Error is "error reading a profile DATA file" how can i solve this problem? if you know this happen please give me some advice.
thank you.
Please open the data file and manually check for missing or inappropriate data. It can be zero intensity or a negative value. Remove those wrong data points.
have you solve the problem yet? can you teach me how to fix the error?
I had the same problem, but I solved it. It's an error in format conversion; you probably started with a .csv file and converted it to .dat.
Start with the .xy file and use a nice text editor such as Notepadd++ or Atom to convert it from .xy to .DAT format [and add the 5 empty spaces]. I did this and it solved my problem.
Thank you for this highly informative video. Please after the refinement process how can I obtain my desired quantitative parameters like crystallite size, strain, preferred growth direction etc.
Thanks
Very informative video.I want to know how i can find the U,V,W values for peak shape?
What is a B? In atom coordinates
How to do refinement for single crystal data?
I will write a post on this soon.
Sir first of all, thank you for this video. I tried this one and it was very easy to follow your instruction. But at last when I try to run the program the program is interrupted and a warning box appear with instruction 'program interrupted'. What may be the mistake?? Please help me...
Did you get an answer to this question?
@@MENTOR-lp3os did you resolved? i got the same problem
Thank you for your video , i would like to reach your video on how to obtain approximately structural informations ?
I have uploaded some other related videos. Those may help. Watch those.
If you still need help after watching those, reply me back.
Thanks a lot for making this video and sharing it here. It's very useful for the beginners.
Please tell us how to find the x,y,z,B and occ. values of the elements. I am in urgent need of these values for BaSnO3 but finding it hard to find them.
Your help will be highly appreciated.
Thanks in anticipation.
Thank you. Students/researchers comment/appreciation is the only thing make me happy and inspire to do more..........
I am not much familiar with BaSnO3. I did a little home work for you. Try the following information. But don't get angry on me if don't work for you.
Sp. Gr. cubic P m -3 m/ or something else from cubic
a=b=c=4.12, 4.11 or 4.109 A
alpha=beta=gamma=90
element------Occ----x-------y---------z-----B---
Ba--------------1------0.5------0.5-----0.5---0-----
Sn---------------1-------0--------0---------0-----0---
O-----------------1-----0.5------0---------0-----0----
After a sufficient number of steps/improvement refine B as the above values are not correct. These are okay to start with.
Thanks a lot for this. Highly grateful for this.
literature: google lattice parameters and your structure
Thank you so much for your tutorial is useful and clear. please, can I have your data? I want to practice with this program.
Check my website
Thank you so much
Sir, Could you please tell me about Bi2Te3 structure ?
See no. 2 and 5 in the list www.crystallography.net/cod/result.php?CODSESSION=npavn85vki30066tg3aeggmsp5lrq6kv&page=0&count=20&order_by=file&order=asc
how we can find the structural information....PLZ Help
Did you check previous comments?
these could help. If not, please check the other video I have uploaded. th-cam.com/video/FlrP3rRgyWI/w-d-xo.html
I´m starting learning rietveld refinement and your video is so useful, but I have some questions. First, Why do I have to press 6 times the keyboard enter in the data?. Second, is about FWHM ( range of calculation of a single of reflection) the valor 15.000 Is it depend of U,V,W?. Another doubt is about the phases, imagine the my pattern have , for example, 2 phases How should I proceed? to do rietveld refinement.
sir kindly guide me how to add second phase in it?
How to get the important parameters sir?
Check our website. There is one article on this. If the article does not solve your issue, let me know. I will try my best.
It is very useful.but i did not understand How to find out the useful parameters for MEtal oxide Monoclinic Mn2V2O7.Any body having idea please let me know.
14:07 B and occ. what is it mean ???? help me please
B: Thermal factor. you can start with 0.000.
Occ: Site occupancy by atoms. this must be known from structure of the material. Don't assume it.
Thank you for the tutorial. I have a question by the way. Whenever I try to run the fullprof program, my refinement stops and I get an error message 'error reading profile data'. I looked into my data file many times and I don't think there are any mistakes in the file. I did exactly like what you have shown in the tutorial. I first converted the file to .xls and then saved the .xls file as text file. Then I pressed enter 6 times in the text file and saved as a data file. Do you have any suggestions for me? I would be willing to provide my data if you can give me your email address
Excuse me, but do you solve this problem? I got the same problem with you.
Ruwaid and Muhammad, I am sorry for the late response. I lost access to YT due to some technical error. And nor after 1 year the team recovered it. I hope you guys solved it by now.
Hi Ruwaid,
I have the same problem. did you solved it?
Hi InSciLab,
I have the same problem and with the new FullProf i have downloaded today, do you have a suggestion why this error appear?
@@InSciLab
@@lightningsoft8932 please open your data file and read manually. I guess there are some data points
There can be some other errors. for example:
1. Negative intensity
2. more than one point (like 12000.51.25)
3. unnecessary coma, space or other symbol
Modify those points with approximate values looking at nearby points.