MINIMUM_TRACKING_LINEAR_RESPONSE

Controls the minimum tracking linear response procedure used to compute Hubbard U and Hund’s J parameters. In this approach, a localized perturbation is applied to a selected +U +J subspace located on the specific atom and the response of the subspace averaged Hartree+XC interactions with respect to the perturbation is calculated as the U and J values. [Edit on GitHub]

Keyword descriptions

SECTION_PARAMETERS

Type: logical
Default: F
Lone keyword: T
Usage: &MINIMUM_TRACKING_LINEAR_RESPONSE ON

Description: Enables or disables the MINIMUM_TRACKING_LINEAR_RESPONSE section.

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INDEX_PERTURBED_ATOM

Type: integer
Default: -1
Usage: INDEX_PERTURBED_ATOM 5

Description: Index of the atom to which the perturbing potential is applied in the minimum-tracking linear-response calculation. The index is the order of atoms in the full structure.

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PERTURBATION_STRENGTH

Type: real[ ]
Default: -7.34986508E-003 -3.67493254E-003 0.00000000E+000 3.67493254E-003 7.34986508E-003 [hartree]
Usage: PERTURBATION_STRENGTH [eV] -0.20 -0.10 0.00 0.10 0.20

Description: Specifies the list of perturbation strengths used in the minimum tracking linear response calculation of U and J parameters. Each value defines the magnitude of an applied constraining potential in a separate perturbation calculation. If no unit is given, values are interpreted in hartree (atomic units). Explicit units such as [eV] may be provided in the input. At least 3 and at most 9 values must be given.

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