Page 1 of 1

LDIPOL tag for asymmetric slab

Posted: Wed Mar 12, 2008 10:05 am
by vaspbegin
Hello,
I calculate the adsorption energy on a system of hydrocarbon adsorption on one side of a metal slab. I use the tag IDIPOL = 3 to correct the dipole interaction between the slabs.

I have read some postings in vasp forum: that it is sufficient to set IDIPOL = 3 (http://cms.mpi.univie.ac.at/vasp-forum/ ... c.php?4.48)
and that LDIPOL need not to be set for an asymmetric slab.
(http://cms.mpi.univie.ac.at/vasp-forum/ ... c.php?4.49)

In the manual it is said that the LDIPOL tag is used to correct forces and to evaluate the workfunction for an asymmetric slab, and hence I expected little change in energy.
However, I get a difference of 18 kJ/mol of total energy of the system (metal + adsorbate) between setting in the INCAR file LDIPOL = TRUE and LDIPOL = FALSE. (I have a monoclinic unit cell so LDIPOL can be used). Can anyone help me with this?

Thanks.

Re: LDIPOL tag for asymmetric slab

Posted: Wed Sep 11, 2024 1:41 pm
by support_vasp

Hi,

We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.

Best wishes,

VASP