Page 1 of 1

Incorrect dipole moment

Posted: Tue Jan 15, 2013 5:25 pm
by amul1umt
Hi

I have been trying to calculate dipole correction for charged carbon vacancies in SiC for -4 to +4 charge state. I have everything else same in my INCAR, except the NELECT flag. I am using IDIPOL = 4 and DIPOL = 'position of vacancy'. for -1, +2, +3, +4 charge states, the dipole moments I get are like -0.000045 -0.000041 -0.000068, (and similar) which gives some sensible value of the correction, however, for other charge states I get 118.824015 133.431146 118.820313 (for -2 and similar for others), which gives dipole-dipole correction value of roughly 200eV!!!!!!, which doesn't make sense at all...

Could someone please tell me where things could be going wrong :(..

Thanks

Re: Incorrect dipole moment

Posted: Thu Sep 12, 2024 7:48 am
by 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