<div dir="ltr">Dear developers & users,Â <br><br>I am trying to get the magnetic dipole moments for a MD of an isolated molecule using the keywords (cp2k.v3.0):<div><br><div>Â Â &MOMENTS</div><div>Â Â MAGNETIC T</div><div>Â Â PERIODIC F</div><div>Â Â FILENAME DIPOLES</div><div>Â Â MAX_MOMENT 1</div><div>Â Â ADD_LAST NUMERIC</div><div>Â Â COMMON_ITERATION_LEVELS 1</div><div>Â Â &EACH</div><div>Â Â Â MD 8</div><div>Â Â &END EACH</div><div>Â Â REFERENCE ZERO</div><div>Â Â &END<br><br>Then, in my file of dipoles it is written the word WRONG whenever the magnetic dipoles are printed:Â <br><br><div>Â Reference Point [Bohr] Â Â Â Â Â 0.00000000 Â Â 0.00000000 Â Â 0.00000000</div><div>Â Charges</div><div>Â Â Electronic= Â Â -18.00000000 Â Â Core= Â Â 18.00000000 Â Â Total= Â Â Â 0.00000000</div><div>Â Dipoles are based on the traditional operator.</div><div>Â Dipole moment [Debye]</div><div>Â Â X= Â -0.78673664 Y= Â -1.88868571 Z= Â Â 0.12870598 Â Â Total= Â Â Â 2.05003743</div><div><span style="background-color: rgb(255, 255, 0);">Â Magnetic Dipole Moment [WRONG]</span></div><div><span style="background-color: rgb(255, 255, 0);">Â Â X= Â Â 2.88714903 Y= Â Â 0.54149939 Z= Â Â 0.38133957 Â Â Total= Â Â Â 2.96213959</span></div><div>Â :</div></div></div><div>Â <br>are they releable? if yes, in which units are supposed to be?</div><div><br></div><div>Thanks a lot,Â </div><div>Pablo</div></div>