Section GGA_X_LSRPBE

• lsRPBE, a PW91-like modification of RPBE

• Section path: CP2K_INPUT / FORCE_EVAL / DFT / TDDFPT / XC / XC_FUNCTIONAL / GGA_X_LSRPBE

• This section cannot be repeated.

• Subsections

  • none

• Keywords

  • SECTION_PARAMETERS
  • SCALE
  • _ALPHA
  • _KAPPA
  • _MU

• Keyword descriptions

  SECTION_PARAMETERS
  	&GGA_X_LSRPBE {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}
  	Exponent that should satisfy the PW91 criterion
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 6.80892000E-003

  _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 of the full Lspbe functional
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 2.19514973E-001