Category:Electrostatics: Difference between revisions

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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 {{TAG|INCAR}} tags to activate these corrections. Practical details regarding convergence, setting up, and running relevant calculations can be found in the how-to section.  
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 {{TAG|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 ==
== Summary of relevant INCAR tags ==
The table contains a summary of {{FILE|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.  
The table contains a summary of {{FILE|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).  


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== How to ==
== How to ==
Practical guides to electrostatic corrections implemented in VASP:
Practical guides to electrostatic corrections implemented in VASP:
* [[Electrostatic corrections| Electrostatic corrections]]
* [[Computing_the_work_function| Computing the work function]]
* [[Computing_the_work_function| Computing the work function]]
* [[Monopole_Dipole_and_Quadrupole_Corrections|Monopole, Dipole and Quadrupole Corrections]]
* [[Dipole_corrections_for_defects_in_solids|Dipole correction for defects in solids]]
* [[Dipole_corrections_for_defects_in_solids|Dipole correction for defects in solids]]
<!--
* [[Dipole corrections for defects and charged defects| Dipole correction for defects and charged defects]]
* [[Charged systems with density functional theory| Charged systems with density functional theory]]
-->
[[Category:Electronic ground-state properties]]

Latest revision as of 11:54, 17 October 2024

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).

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 guides to electrostatic corrections implemented in VASP:

Pages in category "Electrostatics"

The following 13 pages are in this category, out of 13 total.