Category:Electrostatics: Difference between revisions
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== Summary of relevant INCAR tags == | |||
This section contains a summary of all the {{FILE|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. | |||
{|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}} | |||
|- | |||
| 2D | |||
| No | |||
| Yes | |||
| {{TAG|IDIPOL}}, {{TAG|LDIPOL}}, {{TAG|DIPOL}} | |||
|- | |||
| 2D | |||
| Yes | |||
| Yes | |||
| {{TAG|NELECT}} | |||
|- | |||
| 1D | |||
| Yes | |||
| No | |||
| {{TAG|NELECT}} | |||
|- | |||
| 1D | |||
| No | |||
| Yes | |||
| Not implemented | |||
|- | |||
| 1D | |||
| Yes | |||
| Yes | |||
| Not implemented | |||
|- | |||
| 0D | |||
| Yes | |||
| No | |||
| {{TAG|NELECT}}, {{TAG|LMONO}}, {{TAG|LDIPOL}} | |||
|- | |||
| 0D | |||
| No | |||
| Yes | |||
| {{TAG|LDIPOL}} | |||
|- | |||
| 0D | |||
| Yes | |||
| Yes | |||
| {{TAG|NELECT}}, {{TAG|LMONO}}, {{TAG|LDIPOL}} | |||
|} | |||
{{NB|tip| If an external electrostatic field is desired for slab, or molecular calculations, see {{TAG|EFIELD}}}} | |||
== How to == | == How to == | ||
Practical guide to electrostatic corrections implemented in VASP | Practical guide to electrostatic corrections implemented in VASP | ||
Revision as of 12:53, 19 October 2023
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.