Section PBE

• Uses the PBE functional

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

• This section cannot be repeated and cannot be optional.

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

• Subsections

  • none

• Keywords

  • SECTION_PARAMETERS
  • PARAMETRIZATION
  • SCALE_C
  • SCALE_X

• Keyword descriptions

  SECTION_PARAMETERS
  	activates the functional
  	This optional keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  PARAMETRIZATION
  	switches between the original PBE and the revised PBE proposed ba Yingkai Zhang and Weitao Yang
  	This optional keyword cannot be repeated and it expects precisely one keyword.
  	Default value: ORIG
  	List of valid keywords: ORIG REVPBE

  SCALE_C
  	scales the correlation part of the functional
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E+00

  SCALE_X
  	scales the exchange part of the functional
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E+00