| Re: Macroscopic polarization calculation by Berry's phase ( No.1 )|
- Date: 2020/10/29 01:00
- Name: Naoya Yamaguchi
The behavior seems natural because OpenMX calculates the dipole moment by using the electronic density on the real space grid, while polB calculates with Berry phases.
So, the electronic contribution looks different, and in periodic crystals, the electric polarization obtained from an integral over the real space is ill-defined, while the Berry phase expression of the polarization is well-defined.