DIELECTRIC

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

Subsections

Keywords

Keyword descriptions

DERIVATIVE_METHOD

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Type: enum
Default: CD7
Usage: DERIVATIVE_METHOD  <method>

Description: Preferred method for evaluating the gradient of ln(eps). [Edit on GitHub]

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).

DIELECTRIC_CONSTANT

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

Description: Dielectric constant in the bulk of the solvent. [Edit on GitHub]

DIELECTRIC_CORE_CORRECTION

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

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. [Edit on GitHub]

DIELECTRIC_FUNCTION_TYPE

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Type: enum
Default: DENSITY_DEPENDENT
Usage: DIELECTRIC_FUNCTION_TYPE  <method>

Description: Preferred type for the dielectric constant function. [Edit on GitHub]

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.

RHO_MAX

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

Description: Upper density threshold. [Edit on GitHub]

RHO_MIN

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

Description: Lower density threshold. [Edit on GitHub]