about dipole correction of slab model

Vasp transition state theory tools

Moderator: moderators

Post Reply
lgxyz
Posts: 51
Joined: Tue Sep 07, 2010 1:52 pm

about dipole correction of slab model

Post by lgxyz »

hi,everyone, when carrying out surface caculations modeled by slabs, to cancel the meaningless dipole-dipole interations, IDIPOL should be set to 3. And should LDIPOL be also set to True? Many thanks/
lgxyz
Posts: 51
Joined: Tue Sep 07, 2010 1:52 pm

Re: about dipole correction of slab model

Post by lgxyz »

Thanks! If LDIPOL was set to be true, the computational cost will be quite high. I heard someone suggested that IDIPOL=3 is enough for dipole corrections.
Arindam Sannyal
Posts: 3
Joined: Fri Jan 13, 2017 9:02 am

Re: about dipole correction of slab model

Post by Arindam Sannyal »

IDIPOL tag is to correct the energy and potential, and LDIPOL tag is to write the dipole and quadrupole corrected potential in the LOCPOT file.

cheers
kra268
Posts: 8
Joined: Fri Sep 25, 2020 3:41 pm

Re: about dipole correction of slab model

Post by kra268 »

Hello Arindam,

Just to clarify, if we do not use LDIPOL = TRUE, we would not see a 'bump on the potential line when we plot for the WF from the LOCPOT file?

Thank you!
Post Reply