DIELECTRIC

Parameters for the dielectric constant function. [Edit on GitHub]

Subsections

Keywords

Keyword descriptions

DERIVATIVE_METHOD

Type: enum
Default: CD7
Usage: DERIVATIVE_METHOD

Description: Preferred method for evaluating the gradient of ln(eps).

Valid values:

  • FFT FFT based deriv of epsilon, without correction (high cutoff needed).

  • FFT_USE_DEPS FFT based deriv of epsilon, with correction using gradient of epsilon (high cutoff needed).

  • FFT_USE_DRHO FFT based deriv of epsilon, with correction using gradient of rho (high cutoff needed).

  • CD3 3-point central difference derivative.

  • CD5 5-point central difference derivative.

  • CD7 7-point central difference derivative (recommended).

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DIELECTRIC_CONSTANT

Type: real
Default: 8.00000000E+001
Aliases: EPSILON
Usage: dielectric_constant

Description: Dielectric constant in the bulk of the solvent.

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DIELECTRIC_CORE_CORRECTION

Type: logical
Default: T
Lone keyword: T
Usage: DIELECTRIC_CORE_CORRECTION

Description: Avoid spurious values of the dielectric constant at the ionic core for pseudopotentials where the electron density goes to zero at the core (e.g. GTH). The correction is based on rho_core.

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DIELECTRIC_FUNCTION_TYPE

Type: enum
Default: DENSITY_DEPENDENT
Usage: DIELECTRIC_FUNCTION_TYPE

Description: Preferred type for the dielectric constant function.

Valid values:

  • DENSITY_DEPENDENT Dielectric constant as a function of the electron density as e.g. proposed within the SCCS model.

  • SPATIALLY_DEPENDENT Various regions with different dielectric constants.

  • SPATIALLY_RHO_DEPENDENT Various regions with different dielectric constants. The dielectric constant decays to 1.0, wherever the electron density is present.

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RHO_MAX

Type: real
Default: 1.00000000E-003
Usage: rho_max

Description: Upper density threshold.

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RHO_MIN

Type: real
Default: 1.00000000E-004
Usage: rho_min

Description: Lower density threshold.

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