Section GGA_X_PBE_JSJR

• Reparametrized PBE by Pedroza, Silva & Capelle

• Section path: CP2K_INPUT / ATOM / METHOD / XC / XC_FUNCTIONAL / GGA_X_PBE_JSJR

• This section cannot be repeated.

• Subsections

  • none

• Keywords

  • SECTION_PARAMETERS
  • SCALE
  • _KAPPA
  • _MU

• Keyword descriptions

  SECTION_PARAMETERS
  	&GGA_X_PBE_JSJR {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: 8.04000000E-001

  _MU
  	_MU {Real}
  	Coefficient of the 2nd order expansion
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.51333934E-001