[CP2K-user] [CP2K:21953] Structure factors, comparison with independent atom model

[Krack, Matthias]

Hi Paul

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

Best regards

Matthias

From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Paul B. Klar <pb.klar at gmail.com>
Date: Tuesday, 4 November 2025 at 14:21
To: cp2k <cp2k at googlegroups.com>
Subject: [CP2K:21944] Structure factors, comparison with independent atom model

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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