Section LDA_C_UPW92

• Ruggeri, Rios, and Alavi unrestricted fit

• Section path: CP2K_INPUT / ATOM / METHOD / XC / XC_FUNCTIONAL / LDA_C_UPW92

• This section cannot be repeated.

• Subsections

  • none

• Keywords

  • SECTION_PARAMETERS
  • SCALE
  • _ALPHA1[0]
  • _ALPHA1[1]
  • _ALPHA1[2]
  • _A[0]
  • _A[1]
  • _A[2]
  • _BETA1[0]
  • _BETA1[1]
  • _BETA1[2]
  • _BETA2[0]
  • _BETA2[1]
  • _BETA2[2]
  • _BETA3[0]
  • _BETA3[1]
  • _BETA3[2]
  • _BETA4[0]
  • _BETA4[1]
  • _BETA4[2]
  • _FZ20
  • _PP[0]
  • _PP[1]
  • _PP[2]

• Keyword descriptions

  SECTION_PARAMETERS
  	&LDA_C_UPW92 {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

  _ALPHA1[0]
  	_ALPHA1[0] {Real}
  	alpha10
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 2.27012000E-001

  _ALPHA1[1]
  	_ALPHA1[1] {Real}
  	alpha11
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 2.64193000E-001

  _ALPHA1[2]
  	_ALPHA1[2] {Real}
  	alpha12
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.11250000E-001

  _A[0]
  	_A[0] {Real}
  	a0
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 3.10907000E-002

  _A[1]
  	_A[1] {Real}
  	a1
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.55453500E-002

  _A[2]
  	_A[2] {Real}
  	a2
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.68869000E-002

  _BETA1[0]
  	_BETA1[0] {Real}
  	beta10
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 7.59570000E+000

  _BETA1[1]
  	_BETA1[1] {Real}
  	beta11
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.41189000E+001

  _BETA1[2]
  	_BETA1[2] {Real}
  	beta12
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.03570000E+001

  _BETA2[0]
  	_BETA2[0] {Real}
  	beta20
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 3.58760000E+000

  _BETA2[1]
  	_BETA2[1] {Real}
  	beta21
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 6.19770000E+000

  _BETA2[2]
  	_BETA2[2] {Real}
  	beta22
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 3.62310000E+000

  _BETA3[0]
  	_BETA3[0] {Real}
  	beta30
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.76522000E+000

  _BETA3[1]
  	_BETA3[1] {Real}
  	beta31
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 4.78287000E+000

  _BETA3[2]
  	_BETA3[2] {Real}
  	beta32
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 8.80260000E-001

  _BETA4[0]
  	_BETA4[0] {Real}
  	beta40
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 5.23918000E-001

  _BETA4[1]
  	_BETA4[1] {Real}
  	beta41
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 7.50424000E-001

  _BETA4[2]
  	_BETA4[2] {Real}
  	beta42
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 4.96710000E-001

  _FZ20
  	_FZ20 {Real}
  	fz20
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.70992093E+000

  _PP[0]
  	_PP[0] {Real}
  	pp0
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E+000

  _PP[1]
  	_PP[1] {Real}
  	pp1
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E+000

  _PP[2]
  	_PP[2] {Real}
  	pp2
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E+000