Category:Electrostatics

Computing the properties of charged and dipolar systems requires proper treatment of the electrostatics. Without appropriate corrections, the energies, forces, and potentials will not correspond to the expected boundary conditions. This page provides a summary of the corrections that are implemented and the relevant INCAR tags to activate these corrections. Practical details regarding convergence, setting up, and running relevant calculations can be found in the how-to section.

Summary of relevant INCAR tags

The table contains a summary of INCAR tags for performing monopole, dipole, and quadrupole corrections. Please see the relevant pages of the respective tags for more detailed information. In general, we refer to a 3D system as a system with periodicity in all three dimensions of a cell, a 2D system as having requirements of periodicity only along two out of the three dimensions (eg. a slab or a 2D-material such as graphene), a 1D system as having requirements of periodicity along only one out of the three dimensions (eg. a nano-rod) and a 0D system as having no requirements of periodicity (such as an atom or a molecule).

How to

Practical guides to electrostatic corrections implemented in VASP:

• Computing the work function
• Monopole, Dipole and Quadrupole Corrections
• Dipole correction for defects in solids