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 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

[Krack, Matthias]

Hi Paul

An output of such detail like a .hkl file is not available (implemented) in CP2K.

Best regards

Matthias

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