Section XC

• parameters needed calculate the xc potential

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

• This section cannot be repeated and cannot be optional.

• Subsections

  • ADIABATIC_RESCALING
  • HF
  • VDW_POTENTIAL
  • WF_CORRELATION
  • XC_FUNCTIONAL
  • XC_GRID
  • XC_POTENTIAL

• Keywords

  • DENSITY_CUTOFF
  • DENSITY_SMOOTH_CUTOFF_RANGE
  • FUNCTIONAL_ROUTINE
  • GRADIENT_CUTOFF
  • TAU_CUTOFF

• Keyword descriptions

  DENSITY_CUTOFF
  	DENSITY_CUTOFF 1.E-11
  	The cutoff on the density used by the xc calculation
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-10

  DENSITY_SMOOTH_CUTOFF_RANGE
  	GRADIENT_CUTOFF {REAL}
  	Parameter for the smoothing procedure inxc calculation
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 0.00000000E+00

  FUNCTIONAL_ROUTINE
  	FUNCTIONAL_ROUTINE NEW
  	Select the code for xc calculation
  	This optional keyword cannot be repeated and it expects precisely one keyword.
  	Default value: NEW
  	List of valid keywords: DEBUG Without description, yet. NEW Without description, yet. OLD Without description, yet. TEST_LSD Without description, yet.

  GRADIENT_CUTOFF
  	GRADIENT_CUTOFF 1.E-11
  	The cutoff on the gradient of the density used by the xc calculation
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-10

  TAU_CUTOFF
  	TAU_CUTOFF 1.E-11
  	The cutoff on tau used by the xc calculation
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-10