Section GGA_X_DK87_R1

• dePristo & Kress 87 version R1

• Section path: CP2K_INPUT / ATOM / METHOD / XC / XC_FUNCTIONAL / GGA_X_DK87_R1

• This section cannot be repeated.

• Subsections

  • none

• Keywords

  • SECTION_PARAMETERS
  • SCALE
  • _A1
  • _ALPHA
  • _B1

• Keyword descriptions

  SECTION_PARAMETERS
  	&GGA_X_DK87_R1 {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

  _A1
  	_A1 {Real}
  	a1 parameter
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 8.61504000E-001

  _ALPHA
  	_ALPHA {Real}
  	alpha parameter
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E+000

  _B1
  	_B1 {Real}
  	b1 parameter
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 4.42860000E-002