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

[Matt W]

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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