How to set DIPOL?

[fanzhen]

Dear all. I am a beginer of VASP. I want to calculate polarization by berry-phase method. As the manual says, dipol is the center of the cell, so is the way to calculate the center shown below correct ?

r_{+} = \Sum_{i} Z_{i} *r_{i} /\Sum_{i} Z_{i}
for (plus charge ion : i run for plus ion)

and

r_{-} = \Sum_{i} Z_{i} *r_{i} /\Sum_{i} Z_{i}
for (minus charge ion : i run for minus ions r_{i} is minus ion position)

and the center of dipole r_{0} is just the center of plus ion cnter r_{+}
and minus ion center r_{-},

r_{0} = 0.5 * (r_{+} + r_{-})

[support_vasp]

Hi,

We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.

Best wishes,

VASP