Section GGA_X_PW91_MOD

• PW91, alternate version with more digits  [Edit on GitHub]

• Section path: CP2K_INPUT / FORCE_EVAL / DFT / XC / XC_FUNCTIONAL / GGA_X_PW91_MOD

• This section cannot be repeated.

• Subsections

  • none

• Keywords

  • SECTION_PARAMETERS
  • SCALE
  • _ALPHA
  • _BT
  • _EXPO

• Keyword descriptions

  SECTION_PARAMETERS
  	&GGA_X_PW91_MOD {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

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

  _BT
  	_BT {Real}
  	a = 6 bt/X2S  [Edit on GitHub]
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 4.20000000E-003

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