XRD of Water

Pankaj Mishra pkmis... at gmail.com
Mon Apr 22 16:23:37 UTC 2013

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     

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