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">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">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">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">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>

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