Section KE_GGA

• Uses one of the KE_GGA functionals (optimized versions of some of these functionals might be available outside this section). These functionals are needed for the computation of the kinetic energy in the Kim-Gordon method.

• Section path: CP2K_INPUT / FORCE_EVAL / DFT / KG_METHOD / XC / XC_FUNCTIONAL / KE_GGA

• This section cannot be repeated.

• Subsections

  • none

• Keywords

  • SECTION_PARAMETERS
  • FUNCTIONAL

• Keyword descriptions

  SECTION_PARAMETERS
  	&KE_GGA {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.

  FUNCTIONAL
  	FUNCTIONAL {Keyword}
  	Which one of the KE_GGA functionals should be used
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: LLP
  	List of valid keywords: LC Uses Lembarki and Chermette functional LLP Uses Lee, Lee, and Parr functional OL1 Uses first Ou-Yang and Levy functional, currently not producing correct results OL2 Uses second Ou-Yang and Levy functional, currently not producing correct results PBE Uses the 1996 functional of Perdew, Burke and Ernzerhof PW86 Uses Perdew and Wang's 1986 functional PW91 Uses Perdew and Wang's 1991 functional T92 Uses Thakkar functional