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

[Hongxia Hao]

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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