IDIPOL: Difference between revisions
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{{TAGDEF|IDIPOL|1 {{!}} 2 {{!}} 3 {{!}} 4}} | {{TAGDEF|IDIPOL|1 {{!}} 2 {{!}} 3 {{!}} 4}} | ||
Description: {{TAG|IDIPOL}} switches on monopole/dipole and quadrupole corrections to the total energy | Description: {{TAG|IDIPOL}} switches on monopole/dipole and quadrupole corrections to the total energy in a specific direction (1-3) or all directions (4) | ||
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For {{TAG|IDIPOL}}=1-3, the dipole moment will be calculated only parallel to the direction of the first, second or third lattice vector, respectively. The corrections for the total energy are calculated as the energy difference between a monopole/dipole and quadrupole in the current supercell and the same dipole placed in a super cell with the corresponding lattice vector approaching infinity. This flag should be used for slab calculations | For {{TAG|IDIPOL}}=1-3, the dipole moment will be calculated only parallel to the direction of the first, second or third lattice vector, respectively. The corrections for the total energy are calculated as the energy difference between a monopole/dipole and quadrupole in the current supercell and the same dipole placed in a super cell with the corresponding lattice vector approaching infinity. | ||
{{NB| tip| This flag should be used for slab calculations, with the surface normal being the direction in which the {{TAG|IDIPOL}} is set}} | |||
For {{TAG|IDIPOL}}=4 the full dipole moment in all directions will be calculated, and the corrections to the total energy are calculated as the energy difference between a monopole/dipole/quadrupole in the current supercell and the same monopole/dipole/quadrupole placed in a vacuum. | |||
'''Note''': strictly speaking quadrupole corrections is not the proper wording. The relevant quantity is | '''Note''': strictly speaking quadrupole corrections is not the proper wording. The relevant quantity is | ||
:<math> \int d^3{\mathbf r} \rho(\mathbf r) \Vert \mathbf r\Vert^2.</math> | :<math> \int d^3{\mathbf r} \rho(\mathbf r) \Vert \mathbf r\Vert^2.</math> | ||
{{NB | tip| Use this flag for calculations for isolated molecules.}} | |||
== Related tags and articles == | == Related tags and articles == | ||
Revision as of 11:44, 18 October 2023
IDIPOL = 1 | 2 | 3 | 4
Description: IDIPOL switches on monopole/dipole and quadrupole corrections to the total energy in a specific direction (1-3) or all directions (4)
For IDIPOL=1-3, the dipole moment will be calculated only parallel to the direction of the first, second or third lattice vector, respectively. The corrections for the total energy are calculated as the energy difference between a monopole/dipole and quadrupole in the current supercell and the same dipole placed in a super cell with the corresponding lattice vector approaching infinity.
| Tip: This flag should be used for slab calculations, with the surface normal being the direction in which the IDIPOL is set |
For IDIPOL=4 the full dipole moment in all directions will be calculated, and the corrections to the total energy are calculated as the energy difference between a monopole/dipole/quadrupole in the current supercell and the same monopole/dipole/quadrupole placed in a vacuum. Note: strictly speaking quadrupole corrections is not the proper wording. The relevant quantity is
| Tip: Use this flag for calculations for isolated molecules. |
Related tags and articles
Monopole Dipole and Quadrupole corrections, NELECT, EPSILON, DIPOL, LDIPOL, LMONO, EFIELD