<div dir="ltr">Hi all,<div><br></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><br></div><div><p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; line-height: normal; font-family: Monaco; color: rgb(242, 242, 242); background-color: rgba(0, 0, 0, 0.85);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;">   </span><span class="s2" style="font-variant-ligatures: no-common-ligatures; color: rgb(200, 20, 201);">&</span><span class="s1" style="font-variant-ligatures: no-common-ligatures;">LOCALIZE</span></p><p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; line-height: normal; font-family: Monaco; color: rgb(242, 242, 242); background-color: rgba(0, 0, 0, 0.85);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space">      </span>METHOD CRAZY</span></p><p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; line-height: normal; font-family: Monaco; color: rgb(242, 242, 242); background-color: rgba(0, 0, 0, 0.85);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space">      </span>USE_HISTORY</span></p><p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; line-height: normal; font-family: Monaco; color: rgb(242, 242, 242); background-color: rgba(0, 0, 0, 0.85);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;">      </span><span class="s2" style="font-variant-ligatures: no-common-ligatures; color: rgb(200, 20, 201);">&</span><span class="s1" style="font-variant-ligatures: no-common-ligatures;">PRINT</span></p><p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; line-height: normal; font-family: Monaco; color: rgb(242, 242, 242); background-color: rgba(0, 0, 0, 0.85);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;">        </span><span class="s2" style="font-variant-ligatures: no-common-ligatures; color: rgb(200, 20, 201);">&</span><span class="s1" style="font-variant-ligatures: no-common-ligatures;">MOLECULAR_DIPOLES</span></p><p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; line-height: normal; font-family: Monaco; color: rgb(242, 242, 242); background-color: rgba(0, 0, 0, 0.85);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space">          </span>FILENAME</span></p><p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; line-height: normal; font-family: Monaco; color: rgb(242, 242, 242); background-color: rgba(0, 0, 0, 0.85);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space">          </span>COMMON_ITERATION_LEVELS </span><span class="s3" style="font-variant-ligatures: no-common-ligatures; color: rgb(193, 101, 28);">1</span></p><p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; line-height: normal; font-family: Monaco; color: rgb(242, 242, 242); background-color: rgba(0, 0, 0, 0.85);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;">        </span><span class="s2" style="font-variant-ligatures: no-common-ligatures; color: rgb(200, 20, 201);">&</span><span class="s4" style="font-variant-ligatures: no-common-ligatures; color: rgb(159, 160, 28);">END</span><span class="s1" style="font-variant-ligatures: no-common-ligatures;"> MOLECULAR_DIPOLES</span></p><p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; line-height: normal; font-family: Monaco; color: rgb(242, 242, 242); background-color: rgba(0, 0, 0, 0.85);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;">      </span><span class="s2" style="font-variant-ligatures: no-common-ligatures; color: rgb(200, 20, 201);">&</span><span class="s4" style="font-variant-ligatures: no-common-ligatures; color: rgb(159, 160, 28);">END</span><span class="s1" style="font-variant-ligatures: no-common-ligatures;"> PRINT</span></p><p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; line-height: normal; font-family: Monaco; color: rgb(242, 242, 242); background-color: rgba(0, 0, 0, 0.85);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;">    </span><span class="s2" style="font-variant-ligatures: no-common-ligatures; color: rgb(200, 20, 201);">&</span><span class="s4" style="font-variant-ligatures: no-common-ligatures; color: rgb(159, 160, 28);">END</span><span class="s1" style="font-variant-ligatures: no-common-ligatures;"> LOCALIZE</span></p><p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; line-height: normal; font-family: Monaco; color: rgb(242, 242, 242); background-color: rgba(0, 0, 0, 0.85);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><br></span></p>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><br></div><div><p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; line-height: normal; font-family: Monaco; color: rgb(242, 242, 242); background-color: rgba(0, 0, 0, 0.85);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space">   </span># molecule nr,<span class="Apple-converted-space">      </span></span><span class="s2" style="font-variant-ligatures: no-common-ligatures; color: rgb(151, 151, 151); background-color: rgb(0, 0, 255);">charge</span><span class="s1" style="font-variant-ligatures: no-common-ligatures;">, <span class="Apple-converted-space">          </span>dipole vector, <span class="Apple-converted-space">          </span>dipole[Debye]</span></p><p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; line-height: normal; font-family: Monaco; color: rgb(242, 242, 242); background-color: rgba(0, 0, 0, 0.85);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space">            </span>1 <span class="Apple-converted-space">          </span>0.000000<span class="Apple-converted-space">    </span>1.776306<span class="Apple-converted-space">    </span>3.225685 <span class="Apple-converted-space">  </span>-0.605621<span class="Apple-converted-space">    </span>3.731900</span></p><p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; line-height: normal; font-family: Monaco; color: rgb(242, 242, 242); background-color: rgba(0, 0, 0, 0.85);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space">            </span>2 <span class="Apple-converted-space">          </span>0.000000<span class="Apple-converted-space">    </span>0.000000<span class="Apple-converted-space">    </span>0.000000<span class="Apple-converted-space">    </span>0.000000<span class="Apple-converted-space">    </span>0.000000</span></p><p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; line-height: normal; font-family: Monaco; color: rgb(242, 242, 242); background-color: rgba(0, 0, 0, 0.85);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space">            </span>3<span class="Apple-converted-space">          </span>-1.000000 <span class="Apple-converted-space">  </span>-1.330140<span class="Apple-converted-space">  </span>-10.563608<span class="Apple-converted-space">    </span>8.169183 <span class="Apple-converted-space">  </span>13.419934</span></p><p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; line-height: normal; font-family: Monaco; color: rgb(242, 242, 242); background-color: rgba(0, 0, 0, 0.85);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space">            </span>4 <span class="Apple-converted-space">          </span>2.000000 <span class="Apple-converted-space">  </span>-3.622403<span class="Apple-converted-space">  </span>-11.995749<span class="Apple-converted-space">  </span>-35.549171 <span class="Apple-converted-space">  </span>37.693014</span></p><p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; line-height: normal; font-family: Monaco; color: rgb(242, 242, 242); background-color: rgba(0, 0, 0, 0.85);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space">            </span>5<span class="Apple-converted-space">          </span>-1.000000<span class="Apple-converted-space">    </span>1.574029<span class="Apple-converted-space">    </span>7.322088 <span class="Apple-converted-space">  </span>17.760927 <span class="Apple-converted-space">  </span>19.275401</span></p><p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; line-height: normal; font-family: Monaco; color: rgb(242, 242, 242); background-color: rgba(0, 0, 0, 0.85);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space">            </span>6<span class="Apple-converted-space">          </span>-1.000000<span class="Apple-converted-space">    </span>1.628780<span class="Apple-converted-space">    </span>7.316264 <span class="Apple-converted-space">  </span>17.760135 <span class="Apple-converted-space">  </span>19.277008</span></p><p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; line-height: normal; font-family: Monaco; color: rgb(242, 242, 242); background-color: rgba(0, 0, 0, 0.85);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space">            </span>7 <span class="Apple-converted-space">          </span>2.000000<span class="Apple-converted-space">    </span>8.035394 <span class="Apple-converted-space">  </span>37.598858 <span class="Apple-converted-space">  </span>24.967641 <span class="Apple-converted-space">  </span>45.843481</span></p><p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; line-height: normal; font-family: Monaco; color: rgb(242, 242, 242); background-color: rgba(0, 0, 0, 0.85);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space">            </span>8<span class="Apple-converted-space">          </span>-1.000000 <span class="Apple-converted-space">  </span>-2.720630<span class="Apple-converted-space">  </span>-19.123560<span class="Apple-converted-space">  </span>-12.651981 <span class="Apple-converted-space">  </span>23.090799</span></p><p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; line-height: normal; font-family: Monaco; color: rgb(242, 242, 242); background-color: rgba(0, 0, 0, 0.85);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space">            </span>9<span class="Apple-converted-space">          </span>-1.000000 <span class="Apple-converted-space">  </span>-2.671091<span class="Apple-converted-space">  </span>-19.055009<span class="Apple-converted-space">  </span>-12.740161 <span class="Apple-converted-space">  </span>23.076823</span></p><p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; line-height: normal; font-family: Monaco; color: rgb(242, 242, 242); background-color: rgba(0, 0, 0, 0.85);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space">           </span>10 <span class="Apple-converted-space">          </span>2.000000 <span class="Apple-converted-space">  </span>-7.066276<span class="Apple-converted-space">  </span>-31.035052<span class="Apple-converted-space">    </span>8.590107 <span class="Apple-converted-space">  </span>32.968116</span></p><p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; line-height: normal; font-family: Monaco; color: rgb(242, 242, 242); background-color: rgba(0, 0, 0, 0.85);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space">           </span>11<span class="Apple-converted-space">          </span>-1.000000<span class="Apple-converted-space">    </span>2.514106 <span class="Apple-converted-space">  </span>16.005291 <span class="Apple-converted-space">  </span>-5.065520 <span class="Apple-converted-space">  </span>16.974969</span></p><p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; line-height: normal; font-family: Monaco; color: rgb(242, 242, 242); background-color: rgba(0, 0, 0, 0.85);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space">           </span>12<span class="Apple-converted-space">          </span>-1.000000<span class="Apple-converted-space">    </span>2.514824 <span class="Apple-converted-space">  </span>16.100937 <span class="Apple-converted-space">  </span>-5.175383 <span class="Apple-converted-space">  </span>17.098219</span></p><p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; line-height: normal; font-family: Monaco; color: rgb(242, 242, 242); background-color: rgba(0, 0, 0, 0.85);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space">           </span>13 <span class="Apple-converted-space">          </span>0.000000 <span class="Apple-converted-space">  </span>-3.319100 <span class="Apple-converted-space">  </span>-0.308859 <span class="Apple-converted-space">  </span>-1.090959<span class="Apple-converted-space">    </span>3.507422</span></p><p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; line-height: normal; font-family: Monaco; color: rgb(242, 242, 242); background-color: rgba(0, 0, 0, 0.85);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space">           </span>14 <span class="Apple-converted-space">          </span>0.000000<span class="Apple-converted-space">    </span>0.000000<span class="Apple-converted-space">    </span>0.000000<span class="Apple-converted-space">    </span>0.000000<span class="Apple-converted-space">    </span>0.000000</span></p><p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; line-height: normal; font-family: Monaco; color: rgb(242, 242, 242); background-color: rgba(0, 0, 0, 0.85);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space">           </span>15<span class="Apple-converted-space">          </span>-1.000000<span class="Apple-converted-space">    </span>7.280069<span class="Apple-converted-space">  </span>-11.128562<span class="Apple-converted-space">  </span>-10.671151 <span class="Apple-converted-space">  </span>17.050447</span></p><p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; line-height: normal; font-family: Monaco; color: rgb(242, 242, 242); background-color: rgba(0, 0, 0, 0.85);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space">           </span>16 <span class="Apple-converted-space">          </span>0.000000 <span class="Apple-converted-space">  </span>-0.037354 <span class="Apple-converted-space">  </span>-0.270980 <span class="Apple-converted-space">  </span>-3.464790<span class="Apple-converted-space">    </span>3.475572</span></p><p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; line-height: normal; font-family: Monaco; color: rgb(242, 242, 242); background-color: rgba(0, 0, 0, 0.85);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space">           </span>17<span class="Apple-converted-space">          </span>-1.000000 <span class="Apple-converted-space">  </span>12.725785<span class="Apple-converted-space">    </span>0.272589 <span class="Apple-converted-space">  </span>14.091193 <span class="Apple-converted-space">  </span>18.988987</span></p><p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; line-height: normal; font-family: Monaco; color: rgb(242, 242, 242); background-color: rgba(0, 0, 0, 0.85);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space">           </span>18 <span class="Apple-converted-space">          </span>0.000000<span class="Apple-converted-space">    </span>0.000000<span class="Apple-converted-space">    </span>0.000000<span class="Apple-converted-space">    </span>0.000000<span class="Apple-converted-space">    </span>0.000000</span></p><p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; line-height: normal; font-family: Monaco; color: rgb(242, 242, 242); background-color: rgba(0, 0, 0, 0.85);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space">           </span>19 <span class="Apple-converted-space">          </span>2.000000 <span class="Apple-converted-space">  </span>16.628217<span class="Apple-converted-space">  </span>-11.185116<span class="Apple-converted-space">    </span>0.328394 <span class="Apple-converted-space">  </span>20.042761</span></p><p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; line-height: normal; font-family: Monaco; color: rgb(242, 242, 242); background-color: rgba(0, 0, 0, 0.85);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space">           </span>20<span class="Apple-converted-space">          </span>-1.000000 <span class="Apple-converted-space">  </span>-8.317333<span class="Apple-converted-space">    </span>4.091696 <span class="Apple-converted-space">  </span>-0.190585<span class="Apple-converted-space">    </span>9.271263</span></p><p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; line-height: normal; font-family: Monaco; color: rgb(242, 242, 242); background-color: rgba(0, 0, 0, 0.85);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space">           </span>21<span class="Apple-converted-space">          </span>-1.000000 <span class="Apple-converted-space">  </span>-8.285927<span class="Apple-converted-space">    </span>4.149230 <span class="Apple-converted-space">  </span>-0.364462<span class="Apple-converted-space">    </span>9.273916</span></p><p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; line-height: normal; font-family: Monaco; color: rgb(242, 242, 242); background-color: rgba(0, 0, 0, 0.85);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><br></span></p>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><br></div><div>Does anyone know what might be wrong with this?</div><div><br></div><div>Sincerely</div><div>Hongxia</div></div>