[CPMD-list] dipole calculation

[Sergei Lisenkov]

Dear CPMD users and authors,

I want to calculate a dipole moment between two atoms i a molecule.
There is an option:
LOCAL DIPOLE

I use it as follows:
LOCAL DIPOLE
1
0.0 0.0 0.0
6.0 6.0 6.0

But I always get
 LOCAL DIPOLE MOMENT
 X =   0.0000 -  11.3384 a.u.
 Y =   0.0000 -  11.3384 a.u.
 Z =   0.0000 -  11.3384 a.u.
 CENTER OF CHARGE:   0.0000 /  0.0000 /  0.0000
           X           Y           Z       TOTAL
     0.00000     0.00000     0.00000     0.00000   atomic units
     0.00000     0.00000     0.00000     0.00000   Debye

no matter what points (x,y,z) I select. My molecule is strongly polar.
What does it mean that I always get zero local dipole moment?

Thank you very much for your help,
 Best wishes,
  Sergey




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