LVACPOTAV

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Revision as of 07:58, 5 February 2024 by Svijay (talk | contribs) (Introduce version.)

VACPOTAV = .TRUE. | .FALSE.

Default: VACPOTAV = .FALSE.

This tag switches on the computation of the vacuum potential; i.e. the average of the local potential in the vacuum region.

Warning: This tag is available only for versions after 6.4.3. Prior to this version, the default algorithm used to determine the vacuum potential is used. The default algorithm simply reports the slice-averaged potential in all directions apart from IDIPOL a few grid points on either direction of the minimum 2D-averaged charge density.

The vacuum potential is one of the quantities needed to compute the workfunction (see here for a step-by-step guide on how to compute the workfunction with VASP). The vacuum potentials are written to the OUTCAR file and can be accessed with the following command

grep upper OUTCAR

which will produce the vacuum potentials. Note that two vacuum potentials will be produced, one corresponding to the upper termination of the slab and one corresponding to the lower. Depending on the system you are studying, one might be more interesting than another.