Comparison between Experimental and Simulated( from cp2k) XRD spectrum

[ahadal...@gmail.com]

Dear Cp2k users, 

I have simulated the copper ferrite (CuFe2O4) structure and drawn a Xrd spectrum from XRD print command. Draw with the 3rd and the 4th column labeled with q [1/A] and <|F(q)|^2> from Xrd data. And now I am trying to make link between experimental and simulated pattern, can anyone help me out 

Related files are attached:

 

[Krack Matthias (PSI)]

Hi

 

There is the following relation: q = 4*Pi*sin(theta)/lambda where lambda is the wavelength of the employed X-ray source.

 

Matthias

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[ahadal...@gmail.com]

Mathias thanks for your concern. Now I am bit confuse about the lamda value, which one is to use in this formula:  q = 4*Pi*sin(theta)/lambda. I know the experimental lamda value which was used for my powder samples which is 0.154 nm (Cu source) but didnt know which one is to use in this formula or i should use the same one.

Moreover, it will be helpful for my thesis if you provide me the reference point for this formula  q = 4*Pi*sin(theta)/lambda