Category:Electrostatics: Difference between revisions
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This page provides a | == Introduction == | ||
Corrections to the electrostatics for charged and dipolar systems are implemented in VASP. Care must be taken while computing properties of charged systems. 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 {{TAG|INCAR}} tags to activate these corrections. Practical details regarding convergence, setting up and running relevant calculations can be found in the howto section. | |||
== Summary of relevant INCAR tags == | == Summary of relevant INCAR tags == | ||
Revision as of 09:27, 20 October 2023
Introduction
Corrections to the electrostatics for charged and dipolar systems are implemented in VASP. Care must be taken while computing properties of charged systems. 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 howto section.
Summary of relevant INCAR tags
This section contains a summary of all the INCAR tags that are currently implemented for performing monopole, dipole and quadrupole corrections using VASP. Please see the relevant pages of the respective tags for more detailed information.
| Dimensionality of the system | Does the system have net charge? | Does the system have a net dipole moment? | Relevant INCAR tags for monopole/dipole corrections |
| Any | No | No | None |
| 3D | Yes | No | NELECT, LMONO, EPSILON |
| 3D | No | Yes | DIPOL, IDIPOL, EPSILON |
| 3D | Yes | Yes | NELECT, DIPOL, IDIPOL, EPSILON |
| 2D | Yes | No | NELECT |
| 2D | No | Yes | IDIPOL, LDIPOL, DIPOL |
| 2D | Yes | Yes | NELECT |
| 1D | Yes | No | NELECT |
| 1D | No | Yes | Not implemented |
| 1D | Yes | Yes | Not implemented |
| 0D | Yes | No | NELECT, LMONO, LDIPOL |
| 0D | No | Yes | LDIPOL |
| 0D | Yes | Yes | NELECT, LMONO, LDIPOL |
| Tip: If an external electrostatic field is desired for slab, or molecular calculations, see EFIELD |
How to
Practical guide to electrostatic corrections implemented in VASP
Pages in category "Electrostatics"
The following 13 pages are in this category, out of 13 total.