Section LDA_C_OB_PZ

• Ortiz & Ballone (PZ parametrization)

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

• This section cannot be repeated.

• Subsections

  • none

• Keywords

  • SECTION_PARAMETERS
  • SCALE
  • _A0
  • _A1
  • _B0
  • _B1
  • _BETA10
  • _BETA11
  • _BETA20
  • _BETA21
  • _C0
  • _C1
  • _D0
  • _D1
  • _GAMMA0
  • _GAMMA1

• Keyword descriptions

  SECTION_PARAMETERS
  	&LDA_C_OB_PZ {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

  _A0
  	_A0 {Real}
  	a0 parameter
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 3.10910000E-002

  _A1
  	_A1 {Real}
  	a1 parameter
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.55450000E-002

  _B0
  	_B0 {Real}
  	b0 parameter
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: -4.66440000E-002

  _B1
  	_B1 {Real}
  	b1 parameter
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: -2.55990000E-002

  _BETA10
  	_BETA10 {Real}
  	beta10 parameter
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 5.63710000E-001

  _BETA11
  	_BETA11 {Real}
  	beta11 parameter
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.11846000E+000

  _BETA20
  	_BETA20 {Real}
  	beta20 parameter
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 2.73580000E-001

  _BETA21
  	_BETA21 {Real}
  	beta21 parameter
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.87970000E-001

  _C0
  	_C0 {Real}
  	c0 parameter
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 4.19000000E-003

  _C1
  	_C1 {Real}
  	c1 parameter
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 3.29000000E-003

  _D0
  	_D0 {Real}
  	d0 parameter
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: -9.83000000E-003

  _D1
  	_D1 {Real}
  	d1 parameter
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: -3.00000000E-003

  _GAMMA0
  	_GAMMA0 {Real}
  	gamma0 parameter
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: -1.03756000E-001

  _GAMMA1
  	_GAMMA1 {Real}
  	gamma1 parameter
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: -6.59510000E-002