LMONO: Difference between revisions

Latest revision as of 18:53, 10 August 2026

LMONO = .TRUE. | .FALSE.
Default: LMONO = .FALSE.

Description: LMONO switches on monopole-monopole corrections for the total energy.

The flag switches on monopole corrections for charged systems, and monopole corrections only. The correction is calculated only a posteriori for the total energy. Corrections related to dipole-dipole interactions or to the potential are not calculated.

Tip: If corrections related to dipoles are desired, use IDIPOL instead. Furthermore, for the potential corrections, please also set LDIPOL. When using IDIPOL, VASP automatically determines whether the system is charged and activates the monopole corrections automatically. Do not set LMONO if dipoles corrections are required.

The primary use of this flag is for defect calculations in charged supercells, if the dipole corrections cannot be reliably determined. Specifically, for supercells using periodic boundary conditions, it is often not possible to determine the dipole at the defect site accurately, whereas for 0D systems (i.e. atoms and molecules) and sufficiently large supercells, the dipole can usually be determined accurately.

@@ Line 3: / Line 3: @@
 Description: {{TAG|LMONO}} switches on monopole-monopole corrections for the total energy.
 ----
-The flag switches on monopole corrections for charged systems. The correction is calculated only a posteriori for the total energy.  No correction to the potential is calculated.
+The flag switches on monopole corrections for charged systems, and monopole corrections only. The correction is calculated only a posteriori for the total energy.  Corrections related to dipole-dipole interactions or to the potential are not calculated.
-{{NB|tip|  If corrections for the potential are desired as well, please use {{TAG|LDIPOL}} instead (when using {{TAG|LDIPOL}}, VASP automatically determines whether the system is charged and activates the monopole corrections automatically).}}
+{{NB|tip|  If corrections related to dipoles are desired, use {{TAG|IDIPOL}} instead. Furthermore, for the potential corrections, please also set {{TAG|LDIPOL}}. When using {{TAG|IDIPOL}}, VASP automatically determines whether the system is charged and activates the monopole corrections automatically. Do not set {{TAG|LMONO}} if dipoles corrections are required.}}
-The primary use of this flag is for defect calculations in charged supercells, as well
+The primary use of this flag is for defect calculations in charged supercells, if the dipole corrections cannot be reliably determined. Specifically, for supercells using periodic boundary conditions,  it is often not possible to determine the dipole at the defect site accurately,
-as charged 0D systems (molecules and atoms). VASP also automatically calculates
+whereas for 0D systems (i.e. atoms and molecules) and sufficiently large supercells, the dipole can usually be determined accurately.
-corrections to the total energy related to repeated dipoles ({{TAG|IDIPOL}}=4).
-The user then needs to decide whether
-those are sensible or not. Specifically, for super cells using periodic boundary conditions,
-it is often not possible to determine the dipole at the defect site accurately,
-whereas for 0D systems (i.e. atoms and molecules) the dipole can be determined
-accurately.
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