DIELECTRIC

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

Subsections

Keywords

Keyword descriptions

DERIVATIVE_METHOD: enum = CD7

Usage: DERIVATIVE_METHOD

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).

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

DIELECTRIC_CONSTANT: real = 8.00000000E+001

Aliases: EPSILON

Usage: dielectric_constant

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

DIELECTRIC_CORE_CORRECTION: logical = T

Lone keyword: T

Usage: DIELECTRIC_CORE_CORRECTION

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: enum = DENSITY_DEPENDENT

Usage: DIELECTRIC_FUNCTION_TYPE

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.

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

RHO_MAX: real = 1.00000000E-003

Usage: rho_max

Upper density threshold. [Edit on GitHub]

RHO_MIN: real = 1.00000000E-004

Usage: rho_min

Lower density threshold. [Edit on GitHub]