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.  [Edit]

• Section path: CP2K_INPUT / FORCE_EVAL / PROPERTIES / LINRES / EPR / PRINT / G_TENSOR / XC / XC_FUNCTIONAL / KE_GGA

• This section can be repeated.

• Subsections

  • none

• Keywords

  • SECTION_PARAMETERS
  • FUNCTIONAL

• Keyword descriptions

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