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Rietveld refinement using FullProf software

Method · May 2018

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Anirudha Karati
Ames National Laboratory
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Rietveld refinement using
FullProf (free software)

Anirudha Karati
IIT Madras 1
2
Open the ASCII file in origin 3
Copy the Y axis value and paste in Notepad 4
First 2q value

Last 2q value

Step size
(obtained by subtracting 2
continues data points in 2theta)

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Open Run WinPlotR
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Open the .DAT File
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Choose select background points if points are not chosen properly.
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Click on NO and then OK
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Click on General followed by filling details and then click OK
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Click on Patterns followed by clicking on Add 21
Click on Data file/peak shape. Check Data File/Format 22
Click Refinement/Simulation. Check the inputs. 23
Click Pattern Calculation/Peak Shape. Check the inputs. 24
Click on Background Type and then check the inputs.
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Click on Phases and then Add. Then check the inputs.
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Click on Contribution to Patterns. Then check the inputs.
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Input Spacegroup. Click on Symm Op Automatic. Then Ok.
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Click Ok.
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Click on Refinement. Put Cycles of Refinement as 10.
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Click on Background. Then on Import from Background File.
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Open .BGR File. Then OK.
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Click on Atoms. Increase Number of Atoms as per
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requirement. Then fill the atom details. Click OK.
Click on Profile. Then fill the details of Cell Parameters. You can use these FWHM Parameters
to start with. Upon running if Singular Matrix error message comes, you can change the U, V,
W values. V value should always be negative. Click OK when done. And OK again. 34
Save Data
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Click on Run Fullprof program
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Keep clicking on Run till Chi2 37
value saturates. Then close.
Click on Yes.
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Click on Refinement.
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Click on Background. Click on Refine All. Click OK.
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Click on Profile. Then check the boxes and click OK.
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Click OK again.
Click on Save Data.
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Click on Run Fullprof program
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Click on Yes. 46
Click on Fix All
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Then repeat the process as done before. 48
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If Chi2 value becomes worse, please click on No and change the options and again refine.
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If value comes negative, then put it as 58
zero and re run program.
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 Thank you

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