dipole correction
Posted: Mon Mar 19, 2012 9:46 pm
hi,
I have a question about the dipole correction in vasp. While I understand that the correction is essential for polar slabs (surfaces), should it be used when dealing with polar molecules adsorbed on such surfaces? Is this correction going to change how polar molecules adsorb on the polar surfaces by, let's say, reorienting the molecules in a unphysical way, etc?
Thanks.
I have a question about the dipole correction in vasp. While I understand that the correction is essential for polar slabs (surfaces), should it be used when dealing with polar molecules adsorbed on such surfaces? Is this correction going to change how polar molecules adsorb on the polar surfaces by, let's say, reorienting the molecules in a unphysical way, etc?
Thanks.