[Pw_forum] When to use dipole correction?

[Dae Kwang Jun]

Dear Anand,

Thank you for your reply.

Sincerely,

Dae Kwang Jun

On Sun, Aug 14, 2016 at 9:12 PM, Anand Chandra <anandc88 at gmail.com> wrote:

> 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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>
>
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