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Hi Paul</div>
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An output of such detail like a .hkl file is not available (implemented) in CP2K.</div>
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Best regards</div>
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Matthias</div>
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<b>From: </b>cp2k@googlegroups.com <cp2k@googlegroups.com> on behalf of Paul B. Klar <pb.klar@gmail.com><br>
<b>Date: </b>Tuesday, 4 November 2025 at 14:21<br>
<b>To: </b>cp2k <cp2k@googlegroups.com><br>
<b>Subject: </b>[CP2K:21944] Structure factors, comparison with independent atom model<br>
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<div class="ms-outlook-mobile-reference-message skipProofing">Dear CP2K Community,</div>
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<div class="ms-outlook-mobile-reference-message skipProofing">I am interested in extracting the (complex) static structure factors for X-ray and electron scattering of geometrically optimised structures using CP2K. The keyword
<a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/PRINT/XRAY_DIFFRACTION_SPECTRUM.html" data-outlook-id="26697187-611a-4499-add5-2c77d8f8a94d">
XRAY_DIFFRACTION_SPECTRUM </a>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.</div>
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<div class="ms-outlook-mobile-reference-message skipProofing">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)?</div>
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<div class="ms-outlook-mobile-reference-message skipProofing">Finally, I am interested in comparing DFT-based electrostatic potential maps with maps based on the independent atom model.</div>
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<div class="ms-outlook-mobile-reference-message skipProofing">Best regards,</div>
<div class="ms-outlook-mobile-reference-message skipProofing">Paul</div>
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