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 in a specific direction (1-3) or all directions (4) | Description: {{TAG|IDIPOL}} switches on monopole/dipole and quadrupole corrections to the total energy in a specific direction (1-3) or all directions (4). If the system is charged, monopole corrections are also calculated. | ||
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== IDIPOL = 1-3 == | == 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 | 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 a quadrupole in the current supercell and the same dipole placed in a supercell 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, and optionally specifying the center of mass of the slab with the {{TAG|DIPOL}} tag.}} | {{NB| tip| This flag should be used for slab calculations, with the surface normal being the direction in which the {{TAG|IDIPOL}} is set, and optionally specifying the center of mass of the slab with the {{TAG|DIPOL}} tag.}} | ||
== IDIPOL = 4 == | == IDIPOL = 4 == | ||
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{{NB | tip| Use this flag for calculations for isolated molecules.}} | {{NB | tip| Use this flag for calculations for isolated molecules.}} | ||
'''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 the mean of the diagonals of the quadrupole tensor: | ||
:<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| Do not set the tag {{TAG|LMONO}}, if you desire dipole corrections, since {{TAG|LMONO}} supresses the output of the dipoles corrections. }} | |||
== Related tags and articles == | == Related tags and articles == | ||
Latest revision as of 18:59, 10 August 2026
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). If the system is charged, monopole corrections are also calculated.
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 a quadrupole in the current supercell and the same dipole placed in a supercell 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, and optionally specifying the center of mass of the slab with the DIPOL tag. |
IDIPOL = 4
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.
| Tip: Use this flag for calculations for isolated molecules. |
Note: strictly speaking, quadrupole corrections is not the proper wording. The relevant quantity is the mean of the diagonals of the quadrupole tensor:
- [math]\displaystyle{ \int d^3{\mathbf r} \rho(\mathbf r) \Vert \mathbf r\Vert^2. }[/math]
| Tip: Do not set the tag LMONO, if you desire dipole corrections, since LMONO supresses the output of the dipoles corrections. |
Related tags and articles
Monopole Dipole and Quadrupole corrections, NELECT, EPSILON, DIPOL, LDIPOL, LMONO, EFIELD