Section NON_LOCAL

• Information on the non local part of dispersion functionals.Correct functionals require a corresponding setting of XC_FUNCTIONAL.

• Section path: CP2K_INPUT / ATOM / METHOD / XC / VDW_POTENTIAL / NON_LOCAL

• This section can be repeated.

• Subsections

  • none

• Keywords

  • CUTOFF
  • KERNEL_FILE_NAME
  • PARAMETERS
  • SCALE
  • TYPE
  • VERBOSE_OUTPUT

• Keyword descriptions

  CUTOFF
  	CUTOFF {Real}
  	The cutoff of the FFT grid used in the calculation of the nonlocal vdW functional [Ry].
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: -2.00000000E+000
  	Default unit: [Ry]

  KERNEL_FILE_NAME
  	KERNEL_FILE_NAME {String}
  	Name of the kernel data file, may include a path.vdW_kernel_table.dat is for DRSLL and LMKLL andrVV10_kernel_table.dat is for rVV10.
  	This keyword cannot be repeated and it expects precisely one string.
  	Default value: vdW_kernel_table.dat

  PARAMETERS
  	PARAMETERS {Real} {Real}
  	Parameters b and C of the rVV10 functional
  	This keyword cannot be repeated and it expects precisely 2 reals.
  	Default values: 6.30000000E+000 9.30000000E-003

  SCALE
  	SCALE {Real}
  	Scales the energy contribution of the rVV10 functional
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E+000

  TYPE
  	TYPE {Keyword}
  	Type of functional (the corresponding kernel data file should be selected).Allows for common forms such as vdW-DF, vdW-DF2, optB88-vdW, rVV10.
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: DRSLL
  	List of valid keywords: DRSLL Dion-Rydberg-Schroeder-Langreth-Lundqvist nonlocal van der Waals density functional LMKLL Lee-Murray-Kong-Lundqvist-Langreth nonlocal van der Waals density functional RVV10 Revised Vydrov-van Voorhis nonlocal van der Waals density functional
  	This keyword cites the following reference: [Tran2013]

  VERBOSE_OUTPUT
  	VERBOSE_OUTPUT {Logical}
  	Extensive output for non local functionals
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.