XRD of Water
pkmis... at gmail.com
Mon Apr 22 18:23:37 CEST 2013
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
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the CP2K-user