Hi,<div>In the output file, you can see checksum section below your output with dipole for each atom. In my system , the checksum divided by the number of molecules is exactly equal to the dipole moment magnitude of a single molecule, which is consistent with the experimental value. But, I do not know if this treatment is right. Hope it helps you！<br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">在2020年4月7日星期二 UTC+8 18:03:12<mattwa...@gmail.com> 写道：<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><div dir="ltr">Hi,<div><br></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><br></div><div><a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/SUBSYS/TOPOLOGY/GENERATE.html" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=zh-CN&q=https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/SUBSYS/TOPOLOGY/GENERATE.html&source=gmail&ust=1640588488005000&usg=AFQjCNFPxmP7rZw8pnLpdIgvIhkqEiChgQ">https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/SUBSYS/TOPOLOGY/GENERATE.html</a></div><div><br></div><div>or add a topology file (also in the topology section).</div><div><br></div><div>Matt</div></div><div dir="ltr"><div><br><br>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><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 style="font-stretch:normal;line-height:normal;font-family:Monaco;color:rgb(242,242,242);background-color:rgba(0,0,0,0.85)"><span> </span><span style="color:rgb(200,20,201)">&</span><span>LOCALIZE</span></p><p style="font-stretch:normal;line-height:normal;font-family:Monaco;color:rgb(242,242,242);background-color:rgba(0,0,0,0.85)"><span><span> </span>METHOD CRAZY</span></p><p style="font-stretch:normal;line-height:normal;font-family:Monaco;color:rgb(242,242,242);background-color:rgba(0,0,0,0.85)"><span><span> </span>USE_HISTORY</span></p><p style="font-stretch:normal;line-height:normal;font-family:Monaco;color:rgb(242,242,242);background-color:rgba(0,0,0,0.85)"><span> </span><span style="color:rgb(200,20,201)">&</span><span>PRINT</span></p><p style="font-stretch:normal;line-height:normal;font-family:Monaco;color:rgb(242,242,242);background-color:rgba(0,0,0,0.85)"><span> </span><span style="color:rgb(200,20,201)">&</span><span>MOLECULAR_DIPOLES</span></p><p style="font-stretch:normal;line-height:normal;font-family:Monaco;color:rgb(242,242,242);background-color:rgba(0,0,0,0.85)"><span><span> </span>FILENAME</span></p><p style="font-stretch:normal;line-height:normal;font-family:Monaco;color:rgb(242,242,242);background-color:rgba(0,0,0,0.85)"><span><span> </span>COMMON_ITERATION_LEVELS </span><span style="color:rgb(193,101,28)">1</span></p><p style="font-stretch:normal;line-height:normal;font-family:Monaco;color:rgb(242,242,242);background-color:rgba(0,0,0,0.85)"><span> </span><span style="color:rgb(200,20,201)">&</span><span style="color:rgb(159,160,28)">END</span><span> MOLECULAR_DIPOLES</span></p><p style="font-stretch:normal;line-height:normal;font-family:Monaco;color:rgb(242,242,242);background-color:rgba(0,0,0,0.85)"><span> </span><span style="color:rgb(200,20,201)">&</span><span style="color:rgb(159,160,28)">END</span><span> PRINT</span></p><p style="font-stretch:normal;line-height:normal;font-family:Monaco;color:rgb(242,242,242);background-color:rgba(0,0,0,0.85)"><span> </span><span style="color:rgb(200,20,201)">&</span><span style="color:rgb(159,160,28)">END</span><span> LOCALIZE</span></p><p style="font-stretch:normal;line-height:normal;font-family:Monaco;color:rgb(242,242,242);background-color:rgba(0,0,0,0.85)"><span><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 style="font-stretch:normal;line-height:normal;font-family:Monaco;color:rgb(242,242,242);background-color:rgba(0,0,0,0.85)"><span><span> </span># molecule nr,<span> </span></span><span style="color:rgb(151,151,151);background-color:rgb(0,0,255)">charge</span><span>, <span> </span>dipole vector, <span> </span>dipole[Debye]</span></p><p style="font-stretch:normal;line-height:normal;font-family:Monaco;color:rgb(242,242,242);background-color:rgba(0,0,0,0.85)"><span><span> </span>1 <span> </span>0.000000<span> </span>1.776306<span> </span>3.225685 <span> </span>-0.605621<span> </span>3.731900</span></p><p style="font-stretch:normal;line-height:normal;font-family:Monaco;color:rgb(242,242,242);background-color:rgba(0,0,0,0.85)"><span><span> </span>2 <span> </span>0.000000<span> </span>0.000000<span> </span>0.000000<span> </span>0.000000<span> </span>0.000000</span></p><p style="font-stretch:normal;line-height:normal;font-family:Monaco;color:rgb(242,242,242);background-color:rgba(0,0,0,0.85)"><span><span> </span>3<span> </span>-1.000000 <span> </span>-1.330140<span> </span>-10.563608<span> </span>8.169183 <span> </span>13.419934</span></p><p style="font-stretch:normal;line-height:normal;font-family:Monaco;color:rgb(242,242,242);background-color:rgba(0,0,0,0.85)"><span><span> </span>4 <span> </span>2.000000 <span> </span>-3.622403<span> </span>-11.995749<span> </span>-35.549171 <span> </span>37.693014</span></p><p style="font-stretch:normal;line-height:normal;font-family:Monaco;color:rgb(242,242,242);background-color:rgba(0,0,0,0.85)"><span><span> </span>5<span> </span>-1.000000<span> </span>1.574029<span> </span>7.322088 <span> </span>17.760927 <span> </span>19.275401</span></p><p style="font-stretch:normal;line-height:normal;font-family:Monaco;color:rgb(242,242,242);background-color:rgba(0,0,0,0.85)"><span><span> </span>6<span> </span>-1.000000<span> </span>1.628780<span> </span>7.316264 <span> </span>17.760135 <span> </span>19.277008</span></p><p style="font-stretch:normal;line-height:normal;font-family:Monaco;color:rgb(242,242,242);background-color:rgba(0,0,0,0.85)"><span><span> </span>7 <span> </span>2.000000<span> </span>8.035394 <span> </span>37.598858 <span> </span>24.967641 <span> </span>45.843481</span></p><p style="font-stretch:normal;line-height:normal;font-family:Monaco;color:rgb(242,242,242);background-color:rgba(0,0,0,0.85)"><span><span> </span>8<span> </span>-1.000000 <span> </span>-2.720630<span> </span>-19.123560<span> </span>-12.651981 <span> </span>23.090799</span></p><p style="font-stretch:normal;line-height:normal;font-family:Monaco;color:rgb(242,242,242);background-color:rgba(0,0,0,0.85)"><span><span> </span>9<span> </span>-1.000000 <span> </span>-2.671091<span> </span>-19.055009<span> </span>-12.740161 <span> </span>23.076823</span></p><p style="font-stretch:normal;line-height:normal;font-family:Monaco;color:rgb(242,242,242);background-color:rgba(0,0,0,0.85)"><span><span> </span>10 <span> </span>2.000000 <span> </span>-7.066276<span> </span>-31.035052<span> </span>8.590107 <span> </span>32.968116</span></p><p style="font-stretch:normal;line-height:normal;font-family:Monaco;color:rgb(242,242,242);background-color:rgba(0,0,0,0.85)"><span><span> </span>11<span> </span>-1.000000<span> </span>2.514106 <span> </span>16.005291 <span> </span>-5.065520 <span> </span>16.974969</span></p><p style="font-stretch:normal;line-height:normal;font-family:Monaco;color:rgb(242,242,242);background-color:rgba(0,0,0,0.85)"><span><span> </span>12<span> </span>-1.000000<span> </span>2.514824 <span> </span>16.100937 <span> </span>-5.175383 <span> </span>17.098219</span></p><p style="font-stretch:normal;line-height:normal;font-family:Monaco;color:rgb(242,242,242);background-color:rgba(0,0,0,0.85)"><span><span> </span>13 <span> </span>0.000000 <span> </span>-3.319100 <span> </span>-0.308859 <span> </span>-1.090959<span> </span>3.507422</span></p><p style="font-stretch:normal;line-height:normal;font-family:Monaco;color:rgb(242,242,242);background-color:rgba(0,0,0,0.85)"><span><span> </span>14 <span> </span>0.000000<span> </span>0.000000<span> </span>0.000000<span> </span>0.000000<span> </span>0.000000</span></p><p style="font-stretch:normal;line-height:normal;font-family:Monaco;color:rgb(242,242,242);background-color:rgba(0,0,0,0.85)"><span><span> </span>15<span> </span>-1.000000<span> </span>7.280069<span> </span>-11.128562<span> </span>-10.671151 <span> </span>17.050447</span></p><p style="font-stretch:normal;line-height:normal;font-family:Monaco;color:rgb(242,242,242);background-color:rgba(0,0,0,0.85)"><span><span> </span>16 <span> </span>0.000000 <span> </span>-0.037354 <span> </span>-0.270980 <span> </span>-3.464790<span> </span>3.475572</span></p><p style="font-stretch:normal;line-height:normal;font-family:Monaco;color:rgb(242,242,242);background-color:rgba(0,0,0,0.85)"><span><span> </span>17<span> </span>-1.000000 <span> </span>12.725785<span> </span>0.272589 <span> </span>14.091193 <span> </span>18.988987</span></p><p style="font-stretch:normal;line-height:normal;font-family:Monaco;color:rgb(242,242,242);background-color:rgba(0,0,0,0.85)"><span><span> </span>18 <span> </span>0.000000<span> </span>0.000000<span> </span>0.000000<span> </span>0.000000<span> </span>0.000000</span></p><p style="font-stretch:normal;line-height:normal;font-family:Monaco;color:rgb(242,242,242);background-color:rgba(0,0,0,0.85)"><span><span> </span>19 <span> </span>2.000000 <span> </span>16.628217<span> </span>-11.185116<span> </span>0.328394 <span> </span>20.042761</span></p><p style="font-stretch:normal;line-height:normal;font-family:Monaco;color:rgb(242,242,242);background-color:rgba(0,0,0,0.85)"><span><span> </span>20<span> </span>-1.000000 <span> </span>-8.317333<span> </span>4.091696 <span> </span>-0.190585<span> </span>9.271263</span></p><p style="font-stretch:normal;line-height:normal;font-family:Monaco;color:rgb(242,242,242);background-color:rgba(0,0,0,0.85)"><span><span> </span>21<span> </span>-1.000000 <span> </span>-8.285927<span> </span>4.149230 <span> </span>-0.364462<span> </span>9.273916</span></p><p style="font-stretch:normal;line-height:normal;font-family:Monaco;color:rgb(242,242,242);background-color:rgba(0,0,0,0.85)"><span><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></blockquote></div></div></blockquote></div>
<p></p>
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