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about dipole correction of slab model
Posted: Tue Nov 23, 2010 5:48 am
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/
Re: about dipole correction of slab model
Posted: Mon Jun 20, 2011 1:15 am
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.
Re: about dipole correction of slab model
Posted: Thu Jun 29, 2017 7:51 am
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
Re: about dipole correction of slab model
Posted: Tue May 04, 2021 4:14 pm
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!