Section GGA_X_PBE_R

• Revised PBE from Zhang & Yang

• Section path: CP2K_INPUT / FORCE_EVAL / DFT / XC / XC_FUNCTIONAL / GGA_X_PBE_R

• This section cannot be repeated.

• Subsections

  • none

• Keywords

  • SECTION_PARAMETERS
  • SCALE
  • _KAPPA
  • _MU

• Keyword descriptions

  SECTION_PARAMETERS
  	&GGA_X_PBE_R {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

  _KAPPA
  	_KAPPA {Real}
  	Asymptotic value of the enhancement function
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.24500000E+000

  _MU
  	_MU {Real}
  	Coefficient of the 2nd order expansion
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 2.19514973E-001