LMONO: Difference between revisions
No edit summary |
No edit summary |
||
| (4 intermediate revisions by 3 users not shown) | |||
| Line 3: | Line 3: | ||
Description: {{TAG|LMONO}} switches on monopole-monopole corrections for the total energy. | 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. If corrections for the potential are desired as well, please use {{TAG|LDIPOL}} instead ( | 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. | ||
{{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).}} | |||
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, as well | ||
| Line 14: | Line 15: | ||
accurately. | accurately. | ||
== Related tags and articles == | |||
== Related | |||
{{TAG|Monopole Dipole and Quadrupole corrections}}, | {{TAG|Monopole Dipole and Quadrupole corrections}}, | ||
{{TAG|NELECT}}, | {{TAG|NELECT}}, | ||
| Line 33: | Line 28: | ||
---- | ---- | ||
[[Category:INCAR]][[Category:Molecules]][[Category: | [[Category:INCAR tag]][[Category:Molecules]][[Category:Electrostatics]] | ||
Latest revision as of 09:11, 20 October 2023
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. The correction is calculated only a posteriori for the total energy. No correction to the potential is calculated.
| Tip: If corrections for the potential are desired as well, please use LDIPOL instead (when using LDIPOL, VASP automatically determines whether the system is charged and activates the monopole corrections automatically). |
The primary use of this flag is for defect calculations in charged supercells, as well as charged 0D systems (molecules and atoms). VASP also automatically calculates corrections to the total energy related to repeated dipoles (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.
Related tags and articles
Monopole Dipole and Quadrupole corrections, NELECT, EPSILON, IDIPOL, DIPOL, LDIPOL, EFIELD