Section GGA_C_P86

• Perdew 86

• Section path: CP2K_INPUT / FORCE_EVAL / DFT / XC / XC_FUNCTIONAL / GGA_C_P86

• This section cannot be repeated.

• Subsections

  • none

• Keywords

  • SECTION_PARAMETERS
  • SCALE
  • _AA
  • _BB
  • _FTILDE
  • _MALPHA
  • _MBETA
  • _MDELTA
  • _MGAMMA

• Keyword descriptions

  SECTION_PARAMETERS
  	&GGA_C_P86 {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

  _AA
  	_AA {Real}
  	linear parameter in eq 6
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.66700000E-003

  _BB
  	_BB {Real}
  	constant in the numerator in eq 6
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 2.56800000E-003

  _FTILDE
  	_FTILDE {Real}
  	constant in eq 9
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.91950000E-001

  _MALPHA
  	_MALPHA {Real}
  	alpha in eq 6
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 2.32660000E-002

  _MBETA
  	_MBETA {Real}
  	beta in eq 6
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 7.38900000E-006

  _MDELTA
  	_MDELTA {Real}
  	delta in eq 6
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 4.72000000E-001

  _MGAMMA
  	_MGAMMA {Real}
  	gamma in eq 6
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 8.72300000E+000