[Pw_forum] When to use dipole correction?

[Anand Chandra]

Hi Dae,

To my knowledge, you are correct. If the electrostatic potential of the
vacuum region is flat then the dipole correction is not needed. If you do
include the dipole correction it will give you a zero magnitude correction
term in the output file (if you want to be sure that there is no dipole in
your slab).

Anand C.
Post doctoral researcher
Materials Theory and Simulation Group
Indian Institute of Science, Bangalore, India

On Sun, Aug 14, 2016 at 5:30 PM, Dae Kwang Jun <jdaekwang at gmail.com> wrote:

> Dear all,
>
> In Bengsston's paper from 1999, it is stated that an "asymmetric slab with
> a net surface dipole density" requires a dipole correction. My question is
> whether the electrostatic potential in the vacuum region is a good marker
> on determining whether a dipole correction is needed. From my
> understanding, a dipole correction is needed if the electrostatic potential
> on the vacuum region is not constant (i.e. the electrostatic potential has
> a slope). Similarly, a dipole correction is not needed if the electrostatic
> potential on the vacuum region is constant. Is this correct?
>
> Sincerely,
>
> Dae Kwang Jun
>
>
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