dipole correction in slab

Queries about input and output files, running specific calculations, etc.


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Seunghwan_Kwon
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dipole correction in slab

#1 Post by Seunghwan_Kwon » Wed Feb 28, 2024 11:00 am

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.

merzuk.kaltak
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Re: dipole correction in slab

#2 Post by merzuk.kaltak » Wed Feb 28, 2024 2:24 pm

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.

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