[CP2K-user] [CP2K:11514] Comparison between Experimental and Simulated( from cp2k) XRD spectrum

[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

From: cp... at googlegroups.com <cp... at googlegroups.com> On Behalf Of ahadal... at gmail.com
Sent: Dienstag, 2. April 2019 19:18
To: cp2k <cp... at googlegroups.com>
Subject: [CP2K:11514] Comparison between Experimental and Simulated( from cp2k) XRD spectrum

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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