[CP2K-user] [CP2K:21944] Structure factors, comparison with independent atom model

[Paul B. Klar]

Dear CP2K Community,

I am interested in extracting the (complex) static structure factors for 
X-ray and electron scattering of geometrically optimised structures using 
CP2K. The keyword XRAY_DIFFRACTION_SPECTRUM  
<https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/PRINT/XRAY_DIFFRACTION_SPECTRUM.html>prints 
out the data needed to calculate an X-ray powder diffraction pattern. 
However, only structure factor amplitudes as a function of resolution 
(shell) are given. I assume that in the background the static structure 
factors are calculated, but I do not know if these can be exported to some 
kind of hkl file.

Question: Is it possible to get a list of h,k,l and/or g-vector with the 
(complex) structure factors (within a certain resolution limit) either 
based on the electron density (for X-ray diffraction) or electrostatic 
potential (for electron diffraction)?

Finally, I am interested in comparing DFT-based electrostatic potential 
maps with maps based on the independent atom model.

Best regards,
Paul

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