Section GGA_X_PBEINT

• PBE for hybrid interfaces

• Section path: CP2K_INPUT / FORCE_EVAL / PROPERTIES / TDDFPT / XC / XC_FUNCTIONAL / GGA_X_PBEINT

• This section cannot be repeated.

• Subsections

  • none

• Keywords

  • SECTION_PARAMETERS
  • SCALE
  • _ALPHA
  • _KAPPA
  • _MUGE
  • _MUPBE

• Keyword descriptions

  SECTION_PARAMETERS
  	&GGA_X_PBEINT {Logical}
  	Activates the functional.
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  SCALE
  	SCALE {Real}
  	Scales this functional
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E+000

  _ALPHA
  	_ALPHA {Real}
  	defines the width of the interpolation
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.97000000E-001

  _KAPPA
  	_KAPPA {Real}
  	Asymptotic value of the enhancement function
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 8.04000000E-001

  _MUGE
  	_MUGE {Real}
  	Limiting value for small s
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.23456790E-001

  _MUPBE
  	_MUPBE {Real}
  	Limiting value for large s
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 2.19514973E-001