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Dear VASP users and admin,

I was trapped by the calculation of dipole moment. I choose a simple example, CO molecule. I made a summation of valence electrons density in CHGCAR file by hand. I got 9.99999998 that is perfect near the 10. Then I output the core charge density by adding the LAECHG=.TRUE. to the INCAR file. This time, I got 14.1445153 that is quite larger than the 14. This is the first question I want to ask. Why the core charge density has so many errors?

Question2: according to the VASP manual, we can easily calculate dipole moment by inserting three flags into INCAR file:
LDIPOL =.TRUE.
IDIPOL = 3
DIPOL = 0 0 0.4375154523714464 # this is the mass center according to the https://cms.mpi.univie.ac.at/wiki/index.php/DIPOL
So my question is: In vasp code, how to deal with the dipole moment? according to the formula in https://cms.mpi.univie.ac.at/wiki/index.php/DIPOL or are there any other formula to calculate? I was confused for a quite a long time by the vasp code in the problem.

Could you give me some suggestions and hints?

Best wishes,
Zhibin

Hi,

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