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. | |||
== 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 (such as an atom or a molecule). | |||
{|cellpadding="5" cellspacing="0" border="1" | |||
| 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 | |||
|{{TAG|NELECT}}, {{TAG|LMONO}}, {{TAG|EPSILON}} | |||
|- | |||
| 3D | |||
| No | |||
| Yes | |||
| {{TAG|DIPOL}}, {{TAG|IDIPOL}}, {{TAG|EPSILON}} | |||
|- | |||
| 3D | |||
| Yes | |||
| Yes | |||
| |{{TAG|NELECT}}, {{TAG|DIPOL}}, {{TAG|IDIPOL}}, {{TAG|EPSILON}} | |||
|- | |||
| 2D | |||
| Yes | |||
| No | |||
| {{TAG|NELECT}}, {{TAG|KERNEL_TRUNCATION/LTRUNCATE}} | |||
|- | |||
| 2D | |||
| No | |||
| Yes | |||
| {{TAG|IDIPOL}}, {{TAG|LDIPOL}}, {{TAG|DIPOL}}, {{TAG|KERNEL_TRUNCATION/LTRUNCATE}} | |||
|- | |||
| 2D | |||
| Yes | |||
| Yes | |||
| {{TAG|NELECT}}, {{TAG|KERNEL_TRUNCATION/LTRUNCATE}} | |||
|- | |||
| 1D | |||
| Yes | |||
| No | |||
| {{TAG|NELECT}} | |||
|- | |||
| 1D | |||
| No | |||
| Yes | |||
| Not implemented | |||
|- | |||
| 1D | |||
| Yes | |||
| Yes | |||
| Not implemented | |||
|- | |||
| 0D | |||
| Yes | |||
| No | |||
| {{TAG|NELECT}}, {{TAG|LMONO}}, {{TAG|LDIPOL}}, {{TAG|KERNEL_TRUNCATION/LTRUNCATE}} | |||
|- | |||
| 0D | |||
| No | |||
| Yes | |||
| {{TAG|LDIPOL}}, {{TAG|KERNEL_TRUNCATION/LTRUNCATE}} | |||
|- | |||
| 0D | |||
| Yes | |||
| Yes | |||
| {{TAG|NELECT}}, {{TAG|LMONO}}, {{TAG|LDIPOL}}, {{TAG|KERNEL_TRUNCATION/LTRUNCATE}} | |||
|} | |||
{{NB|tip| If an external electrostatic field is desired for slab or molecular calculations, see {{TAG|EFIELD}}.}} | |||
== How to == | == How to == | ||
Practical | Practical guides to electrostatic corrections implemented in VASP: | ||
* [[Electrostatic corrections| Electrostatic corrections]] | |||
* [[Computing_the_work_function| Computing the work function]] | |||
* [[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 10:51, 18 December 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, KERNEL_TRUNCATION/LTRUNCATE |
| 2D | No | Yes | IDIPOL, LDIPOL, DIPOL, KERNEL_TRUNCATION/LTRUNCATE |
| 2D | Yes | Yes | NELECT, KERNEL_TRUNCATION/LTRUNCATE |
| 1D | Yes | No | NELECT |
| 1D | No | Yes | Not implemented |
| 1D | Yes | Yes | Not implemented |
| 0D | Yes | No | NELECT, LMONO, LDIPOL, KERNEL_TRUNCATION/LTRUNCATE |
| 0D | No | Yes | LDIPOL, KERNEL_TRUNCATION/LTRUNCATE |
| 0D | Yes | Yes | NELECT, LMONO, LDIPOL, KERNEL_TRUNCATION/LTRUNCATE |
| 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.