Hi Dongfei,<div><br /></div><div>     Glad to see your posted question just spoke out what I am wondering. I would like to collect dipole moments of a periodic system consisting of molecular packing along the AIMD trajectory to compute the dielectric constant using the formula suggested in this webpage. https://docs.mdanalysis.org/2.8.0/documentation_pages/analysis/dielectric.html</div><div><br /></div><div>      Have you figured out the way of obtaining the dipole moment eventually?</div><div><br /></div><div>      Looking forward to any advice and help! </div><div><br /></div><div>      Thanks.</div><div><br /></div><div>       Best</div><div>       GZ<br /><br /></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Wednesday, September 27, 2023 at 9:29:41 PM UTC+8 liu dongfei wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Recently, I have been trying to find commands in the reference manual and cp2k group for calculating dipole of the simulation system.<div>I find one previous related message posted two years ago.</div><div><a href="https://groups.google.com/g/cp2k/c/KPmGDOqhwMM/m/QdTYMNZhAgAJ" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://groups.google.com/g/cp2k/c/KPmGDOqhwMM/m/QdTYMNZhAgAJ&source=gmail&ust=1751614463109000&usg=AOvVaw37GBrkVePqHqCwGuKW4-oa">https://groups.google.com/g/cp2k/c/KPmGDOqhwMM/m/QdTYMNZhAgAJ</a><br></div><div>In that post, Mr. Chen mentioned three commands for calculating dipole in cp2k reference manual. They are as follows:</div><div><ol><li>Total dipole: <a href="https://manual.cp2k.org/cp2k-8_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/LOCALIZE/PRINT/TOTAL_DIPOLE.html" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://manual.cp2k.org/cp2k-8_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/LOCALIZE/PRINT/TOTAL_DIPOLE.html&source=gmail&ust=1751614463109000&usg=AOvVaw3B_HUrPXOY9CObgLKw_iPV">https://manual.cp2k.org/cp2k-8_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/LOCALIZE/PRINT/TOTAL_DIPOLE.html</a></li><li>Molecular dipole: <a href="https://manual.cp2k.org/cp2k-8_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/LOCALIZE/PRINT/MOLECULAR_DIPOLES.html" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://manual.cp2k.org/cp2k-8_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/LOCALIZE/PRINT/MOLECULAR_DIPOLES.html&source=gmail&ust=1751614463109000&usg=AOvVaw23fv6fSJYU6NphMNX7_GKz">https://manual.cp2k.org/cp2k-8_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/LOCALIZE/PRINT/MOLECULAR_DIPOLES.html</a></li><li>moments: <a href="https://manual.cp2k.org/cp2k-8_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/PRINT/MOMENTS.html" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://manual.cp2k.org/cp2k-8_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/PRINT/MOMENTS.html&source=gmail&ust=1751614463109000&usg=AOvVaw3jbHk9piO0ig7xUMi2VNDq">https://manual.cp2k.org/cp2k-8_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/PRINT/MOMENTS.html</a><br></li></ol><div>Mr. Chen said there exist differences between the results of Total dipole and Molecular dipole. And the way of calculating Molecular dipole is also unknown. </div></div><div><br></div><div>Mr. Chen's questions are also something that I want to know very much. Looking forward to any guidance and help! </div><div><br></div><div>Regards,</div><div>Dongfei</div></blockquote></div>

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