Section GGA_X_PW91

• Perdew & Wang 91  [Edit on GitHub]

• Section path: CP2K_INPUT / FORCE_EVAL / DFT / XC / XC_FUNCTIONAL / GGA_X_PW91

• This section cannot be repeated.

• Subsections

  • none

• Keywords

  • SECTION_PARAMETERS
  • SCALE
  • _A
  • _ALPHA
  • _B
  • _C
  • _D
  • _EXPO
  • _F

• Keyword descriptions

  SECTION_PARAMETERS
  	&GGA_X_PW91 {Logical}
  	Activates the functional.  [Edit on GitHub]
  	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  [Edit on GitHub]
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E+000

  _A
  	_A {Real}
  	a parameter  [Edit on GitHub]
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.96450000E-001

  _ALPHA
  	_ALPHA {Real}
  	alpha parameter  [Edit on GitHub]
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E+002

  _B
  	_B {Real}
  	b parameter  [Edit on GitHub]
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 7.79560000E+000

  _C
  	_C {Real}
  	c parameter  [Edit on GitHub]
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 2.74300000E-001

  _D
  	_D {Real}
  	d parameter  [Edit on GitHub]
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: -1.50800000E-001

  _EXPO
  	_EXPO {Real}
  	exponent  [Edit on GitHub]
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 4.00000000E+000

  _F
  	_F {Real}
  	f parameter  [Edit on GitHub]
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 4.00000000E-003