Section DIELECTRIC

• Parameters for the dielectric constant function.

• Section path: CP2K_INPUT / FORCE_EVAL / QMMM / PERIODIC / POISSON / IMPLICIT / DIELECTRIC

• This section cannot be repeated.

• Subsections

  • DIELEC_AA_CUBOIDAL
  • DIELEC_XAA_ANNULAR

• Keywords

  • DERIVATIVE_METHOD
  • DIELECTRIC_CONSTANT
  • DIELECTRIC_CORE_CORRECTION
  • DIELECTRIC_FUNCTION_TYPE
  • RHO_MAX
  • RHO_MIN

• Keyword descriptions

  DERIVATIVE_METHOD
  	DERIVATIVE_METHOD {Keyword}
  	Preferred method for evaluating the gradient of ln(eps).
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: CD7
  	List of valid keywords: CD3 3-point central difference derivative. CD5 5-point central difference derivative. CD7 7-point central difference derivative (recommended). 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).

  DIELECTRIC_CONSTANT
  	DIELECTRIC_CONSTANT {Real}
  	Dielectric constant in the bulk of the solvent.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 8.00000000E+001
  	Alias names for this keyword: EPSILON

  DIELECTRIC_CORE_CORRECTION
  	DIELECTRIC_CORE_CORRECTION {Logical}
  	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.
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .TRUE.

  DIELECTRIC_FUNCTION_TYPE
  	DIELECTRIC_FUNCTION_TYPE {Keyword}
  	Preferred type for the dielectric constant function.
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: DENSITY_DEPENDENT
  	List of valid keywords: 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
  	RHO_MAX {Real}
  	Upper density threshold.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-003

  RHO_MIN
  	RHO_MIN {Real}
  	Lower density threshold.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-004