LMONO: Difference between revisions

Latest revision as of 07:07, 11 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 determines whether the system is charged and activates the monopole corrections automatically. Do not set LMONO, if dipole corrections are required.

The primary use of this flag is for defect calculations in charged supercells, or whenever 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 1: / Line 1: @@
 {{TAGDEF|LMONO|.TRUE. {{!}} .FALSE.|.FALSE.}}
-Description: {{TAG|LMONO}} switches on monopole-monopole interaction correction to the potential.
+Description: {{TAG|LMONO}} switches on monopole-monopole corrections for the total energy.
 ----
-Due to the periodic boundary conditions, not only the total energy converges slowly with respect to the size of the supercell, but also the potential and the forces are affected by finite size errors. This effect can be counterbalanced by setting {{TAG|LDIPOL}}=.TRUE. (dipole corrections) and/or {{TAG|LMONO}}=.TRUE. (monopole corrections) in the {{FILE|INCAR}} file. For {{TAG|LDIPOL}}=.TRUE.,a linear and for {{TAG|LMONO}}=.TRUE., a quadratic electrostatic potential is added to the local potential, correcting the errors introduced by the periodic boundary conditions. This is in the spirit of Neugebauer ''et al.''<ref name="Neugebauer92"/> (but more general and the total energy has been correctly implemented right away). The biggest advantage of this mode is that leading errors in the forces are corrected, and that the work-function can be evaluated for asymmetric slabs. The disadvantage is that the convergence to the electronic groundstate might slow down considerably (''i.e.'', more electronic iterations might be required to obtain the required precision). It is recommended to use this mode only after pre-converging the orbitals without the {{TAG|LDIPOL}} flag, and the center of charge should be set in the {{FILE|INCAR}} file ({{TAG|DIPOL}}= center of mass). The user must also ensure that the cell is sufficiently large to determine the dipole moment with sufficient accuracy. If the cell is too small, charge might swap through the vacuum, causing very slow convergence (often convergence improves with the size of the supercell).
+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 related to dipoles are desired, use {{TAG|IDIPOL}} instead. Furthermore, for the potential corrections, please also set {{TAG|LDIPOL}}. When using {{TAG|IDIPOL}}, VASP determines whether the system is charged and activates the monopole corrections automatically. Do not set {{TAG|LMONO}}, if dipole corrections are required.}}
-== Related Tags and Sections ==
+The primary use of this flag is for defect calculations in charged supercells, or whenever 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.
+== Related tags and articles ==
 {{TAG|Monopole Dipole and Quadrupole corrections}},
 {{TAG|NELECT}},
@@ Line 14: / Line 18: @@
 {{TAG|EFIELD}}
-== References ==
+{{sc|LMONO|Examples|Examples that use this tag}}
-<references>
-<ref name="Neugebauer92">[http://dx.doi.org/10.1103/PhysRevB.46.16067 J. Neugebauer and M. Scheffler, Phys. Rev. B 46, 16067 (1992).]</ref>
-</references>
 ----
-[[The_VASP_Manual|Contents]]
-[[Category:INCAR]]
+[[Category:INCAR tag]][[Category:Molecules]][[Category:Electrostatics]]