[CP2K-user] Comparison between Experimental and Simulated( from cp2k) XRD spectrum

ahadal... at gmail.com ahadal... at gmail.com
Thu Apr 4 05:25:32 UTC 2019

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*

On Tuesday, April 2, 2019 at 10:18:25 PM UTC+5, aha... at gmail.com wrote:
> 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:
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