Dear All, I am calculating coherent X-ray diffraction spectrum of water by CP2K. In my output file for XRD, i am getting the values of shell points q [1/A] <|F(q)|^2> Min(|F(q)|) Max(|F(q)|) <|F(q)|>^2 <|F(q)|^4>. As i understood, I(q) for XRD spectrum is equal to <|F(q)|^2> . I(q)= <|F(q)|^2> . If i understood correctly the I(q), the value of I(q) is not matching with experimental and other published simulation results in my case. The shape of spectrum is fine. But the peak value of I(q) is less than expected value. I am not finding any flexibility to play with the input for XRD. I request for your helpful comments regarding this issue. Thank you so much in advance