<div dir="ltr">Hi,<div> </div><div>you will have to teach CP2K what is a molecule - by default it treats each atom as a 'molecule'. You can use a built in topology builder that uses very simple distance based criteria</div><div> </div><div>https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/SUBSYS/TOPOLOGY/GENERATE.html</div><div> </div><div>or add a topology file (also in the topology section).</div><div> </div><div>Matt On Monday, April 6, 2020 at 10:47:43 PM UTC+1, Hongxia Hao wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr">Hi all,<div> </div><div>May I ask how to print the dipole moment per molecule of the system in cp2k? I tried to do print molecular_dipoles in LOCALIZE:</div><div> </div><div> &LOCALIZE METHOD CRAZY USE_HISTORY &PRINT &MOLECULAR_DIPOLES FILENAME COMMON_ITERATION_LEVELS 1 &END MOLECULAR_DIPOLES &END PRINT &END LOCALIZE I got the output with dipole for each atom instead of each molecule. And the charge and dipole in that file look strange. Here is the output:</div><div> </div><div> # molecule nr, charge, dipole vector, dipole[Debye] 1 0.000000 1.776306 3.225685 -0.605621 3.731900 2 0.000000 0.000000 0.000000 0.000000 0.000000 3 -1.000000 -1.330140 -10.563608 8.169183 13.419934 4 2.000000 -3.622403 -11.995749 -35.549171 37.693014 5 -1.000000 1.574029 7.322088 17.760927 19.275401 6 -1.000000 1.628780 7.316264 17.760135 19.277008 7 2.000000 8.035394 37.598858 24.967641 45.843481 8 -1.000000 -2.720630 -19.123560 -12.651981 23.090799 9 -1.000000 -2.671091 -19.055009 -12.740161 23.076823 10 2.000000 -7.066276 -31.035052 8.590107 32.968116 11 -1.000000 2.514106 16.005291 -5.065520 16.974969 12 -1.000000 2.514824 16.100937 -5.175383 17.098219 13 0.000000 -3.319100 -0.308859 -1.090959 3.507422 14 0.000000 0.000000 0.000000 0.000000 0.000000 15 -1.000000 7.280069 -11.128562 -10.671151 17.050447 16 0.000000 -0.037354 -0.270980 -3.464790 3.475572 17 -1.000000 12.725785 0.272589 14.091193 18.988987 18 0.000000 0.000000 0.000000 0.000000 0.000000 19 2.000000 16.628217 -11.185116 0.328394 20.042761 20 -1.000000 -8.317333 4.091696 -0.190585 9.271263 21 -1.000000 -8.285927 4.149230 -0.364462 9.273916 This is just for a neutral water molecule cluster in a big box. The charge and dipole for each atom looks large and strange. </div><div> </div><div>Does anyone know what might be wrong with this?</div><div> </div><div>Sincerely</div><div>Hongxia</div></div></blockquote></div></div>