Section PBE

• Uses the PBE functional

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

• This section cannot be repeated.

• This section cites the following references: [Perdew1996] [Perdew2008] [Zhang1998]

• Subsections

  • none

• Keywords

  • SECTION_PARAMETERS
  • PARAMETRIZATION
  • SCALE_C
  • SCALE_X

• Keyword descriptions

  SECTION_PARAMETERS
  	&PBE {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.

  PARAMETRIZATION
  	PARAMETRIZATION {Keyword}
  	switches between the different parametrizations of the functional. Note: Beta parameters used have only 5 significant digits, as published. For higher precision and program comparison use section XC/XC_FUNCTIONAL/LIBXC.
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: ORIG
  	List of valid keywords: ORIG original PBE PBESOL PBE for solids and surfaces (PBEsol) REVPBE revised PBE (revPBE)

  SCALE_C
  	SCALE_C {Real}
  	scales the correlation part of the functional
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E+000

  SCALE_X
  	SCALE_X {Real}
  	scales the exchange part of the functional
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E+000