Section XGGA

• Uses one of the XGGA functionals (optimized versions of some of these functionals might be available outside this section).

• Section path: CP2K_INPUT / FORCE_EVAL / DFT / XC / XC_FUNCTIONAL / XGGA

• This section can be repeated and cannot be optional.

• Subsections

  • none

• Keywords

  • SECTION_PARAMETERS
  • FUNCTIONAL

• 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.

  FUNCTIONAL
  	FUNCTIONAL PW86X
  	Which one of the XGGA functionals should be used
  	This optional keyword cannot be repeated and it expects precisely one keyword.
  	Default value: BECKE88X
  	List of valid keywords: BECKE88X OPTX PBEX PW86X PW91X REV_PBEX