LDIPOL: Difference between revisions
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The presence of a dipole in combination with periodic boundary conditions leads to a slow convergence of the total energy with the size of the supercell. | |||
Furthermore, finite-size errors affect the potential and the forces. | |||
This effect can be counterbalanced by setting {{TAG|LDIPOL}}=.TRUE. in the {{FILE|INCAR}} file. | |||
For {{TAG|LDIPOL}}=.TRUE., a linear correction, and for charged cells a quadratic electrostatic potential is added to the local potential in order to correct the errors introduced by the periodic boundary conditions. | For {{TAG|LDIPOL}}=.TRUE., a linear correction, and for charged cells a quadratic electrostatic potential is added to the local potential in order to correct the errors introduced by the periodic boundary conditions. | ||
{{NB|mind| This is in the spirit of Neugebauer ''et al.'' {{cite|neugebauer:prb:1992}}, though more general. Note that the total energy is correctly implemented, whereas Ref. {{cite|neugebauer:prb:1992}} contains an erroneous factor 2 in the total energy. }} | {{NB|mind| This is in the spirit of Neugebauer ''et al.'' {{cite|neugebauer:prb:1992}}, though more general. Note that the total energy is correctly implemented, whereas Ref. {{cite|neugebauer:prb:1992}} contains an erroneous factor 2 in the total energy. }} | ||
Revision as of 09:51, 19 October 2023
LDIPOL = .TRUE. | .FALSE.
Default: LDIPOL = .FALSE.
Description: LDIPOL switches on corrections to the potential and forces in VASP. Can be applied for charged molecules and molecules and slabs with a net dipole moment.
The presence of a dipole in combination with periodic boundary conditions leads to a slow convergence of the total energy with the size of the supercell. Furthermore, finite-size errors affect the potential and the forces. This effect can be counterbalanced by setting LDIPOL=.TRUE. in the INCAR file. For LDIPOL=.TRUE., a linear correction, and for charged cells a quadratic electrostatic potential is added to the local potential in order to correct the errors introduced by the periodic boundary conditions.
| Mind: This is in the spirit of Neugebauer et al. [1], though more general. Note that the total energy is correctly implemented, whereas Ref. [1] contains an erroneous factor 2 in the total energy. |
The biggest advantage of this mode is that leading errors in the forces are corrected and that the workfunction can be evaluated for asymmetric slabs. The disadvantage is that the convergence to the electronic ground state might slow down considerably, i.e., more electronic iterations might be required to obtain the required precision.
| Warning: For charged systems, the potential correction is currently only implemented for cubic supercells. VASP will stop if the supercell is not cubic and LDIPOL is used. |
Related tags and articles
Monopole Dipole and Quadrupole corrections, NELECT, EPSILON, IDIPOL, DIPOL, LMONO, EFIELD