Dipole correction

[Brindaban Modak]

Dear Dr. Naik,

May I asked some doubt related to charged 3D systems in VASP?

1. First we need to optimize geometry with dipole correction, i.e.,

IDIPOL = 4

DIPOL= coordinate of charged vacancy

EPSILON= Dielectric constant of the system

Then I can employ CoFFEE Program for potential alignment and spurious interaction correction?

Am I right?

Thanks and Regards

Brindaban Modak

BARC, Mumbai

[Mit Naik]

Hi Brindaban,

CoFFEE will correct for the dipole interactions. So you should not have dipole correction turned on at the DFT step.

Best,

Mit