[CP2K-user] [CP2K:16408] Re: Error in print &molecular_dipoles under &LOCALIZE in cp2k

[钱洁]

Hi,
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！
在2020年4月7日星期二 UTC+8 18:03:12<mattwa... at gmail.com> 写道：

> Hi,
>
> 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
>
>
> https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/SUBSYS/TOPOLOGY/GENERATE.html
>
> or add a topology file (also in the topology section).
>
> Matt
>
>
> On Monday, April 6, 2020 at 10:47:43 PM UTC+1, Hongxia Hao wrote:
>>
>> Hi all,
>>
>> 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:
>>
>>    &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:
>>
>>    # 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. 
>>
>> Does anyone know what might be wrong with this?
>>
>> Sincerely
>> Hongxia
>>
>

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