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dipole correction in slab

Posted: Wed Feb 28, 2024 11:00 am
by Seunghwan_Kwon
is it necessary to add dipole correction for every slab calculation?

that is, should I include IDIPOL or LDIPOL command in INCAR for the whole slab calculation such as slab atomic relaxation, slab charge calculation or AIMD slab calculation?

Thank you.

Re: dipole correction in slab

Posted: Wed Feb 28, 2024 2:24 pm
by merzuk.kaltak
Dear Seunghwan,

slab calculations with a net dipole moment larger than zero converge faster with dipole corrections.
If your system has no dipole moment you probably do not have to consider them.
More information can be found on the wiki page about mono, dipole and quadrupole corrections.