[CP2K-user] [CP2K:21063] Question about total and molecular dipoles

[Hana]

Hello,

I am trying to calculate the dipole moment of my non-periodic system. The 
system has more than one molecule, and I am interested in calculating both 
molecular and total dipole moment. Currently, I use two sections (section1: 
FORCE_EVAL/DFT/LOCALIZE, section 2: FORCE_EVAL/DFT/PRINT/MOMENTS) in my 
input, as elaborated at the end of this message. Section 2 outputs a total 
dipole moment of 18.9465 Debye. From section 1 and using the Wannier 
centers, I get a total dipole moment of 18.9876 Debye. Here is my first 
question: Is this discrepancy normal? According to CP2K documentation, the 
first value (from section 2) is based on "simple operator". However, I am 
not sure what that is, and whether it justifies the discrepancy?

Also, I have another question. In section 1, I have the TOTAL_DIPOLE and 
MOLECULAR_DIPOLES subsections as well. The dipole values that I get from 
these two are completely (orders of magnitude) different from the values 
mentioned in the previous paragraph (~19 Debye), although I set all the 
reference points to zero. Moreover, for the molecular dipole, the output 
file shows zero for most of the atoms, and non-zero values for the rest of 
them. Therefore, I cannot find the "molecule" concept there. Here is my 
second question: Am I missing anything when using these two subsections 
(TOTAL_DIPOLE and MOLECULAR_DIPOLES)?

Thanks in advance for your help, and sorry for the long message!

*section 1:*
    &LOCALIZE
      MAX_ITER 1000
      METHOD JACOBI
      EPS_LOCALIZATION 1.0E-6
      &PRINT
        &WANNIER_CENTERS
           IONS+CENTERS .TRUE.
        &END
        &TOTAL_DIPOLE
           PERIODIC F
           REFERENCE ZERO
           FILENAME total
        &END
        &MOLECULAR_DIPOLES
           PERIODIC F
           REFERENCE ZERO
           FILENAME molecular
        &END
      &END
    &END

*section 2:*
    &PRINT
      &MOMENTS
            PERIODIC F
            REFERENCE ZERO
            FILENAME dipole
      &END
    &END

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