Category:Electrostatics: Difference between revisions

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This page provides a list of relevant {{TAG|INCAR}} tags and some relevant practical details regarding convergence, setting up and running relevant calculations in the howto section.  
== 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.