Section GGA_C_PBE_MOL

• Reparametrized PBE by del Campo, Gazquez, Trickey & Vela

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

• This section cannot be repeated.

• Subsections

  • none

• Keywords

  • SECTION_PARAMETERS
  • SCALE
  • _B
  • _BETA
  • _GAMMA

• Keyword descriptions

  SECTION_PARAMETERS
  	&GGA_C_PBE_MOL {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

  _B
  	_B {Real}
  	Multiplies the A t^2 term. Used in the SPBE functional
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E+000

  _BETA
  	_BETA {Real}
  	beta constant
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 8.38400000E-002

  _GAMMA
  	_GAMMA {Real}
  	(1 - ln(2))/Pi^2 in the PBE
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 3.10906909E-002