Section PAIR_POTENTIAL

• Information on the pair potential to calculate dispersion

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

• This section can be repeated.

• Subsections

  • PRINT_DFTD

• Keywords

  • ATOMPARM
  • ATOM_COORDINATION_NUMBERS
  • CALCULATE_C9_TERM
  • D3BJ_SCALING
  • D3_EXCLUDE_KIND
  • D3_SCALING
  • EPS_CN
  • EXP_PRE
  • KIND_COORDINATION_NUMBERS
  • LONG_RANGE_CORRECTION
  • PARAMETER_FILE_NAME
  • REFERENCE_C9_TERM
  • REFERENCE_FUNCTIONAL
  • R_CUTOFF
  • SCALING
  • SHORT_RANGE_CORRECTION
  • TYPE
  • VERBOSE_OUTPUT

• Keyword descriptions

  ATOMPARM
  	ATOMPARM {Word} ...
  	Specifies parameters for atom types (in atomic units). If not provided default parameters are used (DFT-D2).
  	This keyword can be repeated and it expects a list of words.

  ATOM_COORDINATION_NUMBERS
  	ATOM_COORDINATION_NUMBERS {Word} ...
  	Specifies the coordination number of a set of atoms for the C9 term in DFT-D3.
  	This keyword can be repeated and it expects a list of words.

  CALCULATE_C9_TERM
  	CALCULATE_C9_TERM {Logical}
  	Calculate C9 terms in DFT-D3 model
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  D3BJ_SCALING
  	D3BJ_SCALING {Real} {Real} {Real} {Real}
  	XC Functional dependent scaling parameters (s6,a1,s8,a2) for the DFT-D3(BJ) method, if set to zero CP2K attempts to guess the xc functional from REFERENCE_FUNCTIONAL and sets the associated scaling parameter.
  	This keyword cannot be repeated and it expects precisely 4 reals.
  	Default values: 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000

  D3_EXCLUDE_KIND
  	D3_EXCLUDE_KIND {Integer} ...
  	Specifies the atomic kinds excluded in the DFT-D3 calculation.
  	This keyword cannot be repeated and it expects a list of integers.

  D3_SCALING
  	D3_SCALING {Real} {Real} {Real}
  	XC Functional dependent scaling parameters (s6,sr6,s8) for the DFT-D3 method, if set to zero CP2K attempts to guess the xc functional from REFERENCE_FUNCTIONAL and sets the associated scaling parameter.
  	This keyword cannot be repeated and it expects precisely 3 reals.
  	Default values: 0.00000000E+000 0.00000000E+000 0.00000000E+000

  EPS_CN
  	EPS_CN {Real}
  	Cutoff value for coordination number function (DFT-D3 method)
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-006

  EXP_PRE
  	EXP_PRE {Real}
  	Prefactor in exponential damping factor (DFT-D2 potential)
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 2.00000000E+001

  KIND_COORDINATION_NUMBERS
  	KIND_COORDINATION_NUMBERS {Word} ...
  	Specifies the coordination number for a kind for the C9 term in DFT-D3.
  	This keyword can be repeated and it expects a list of words.

  LONG_RANGE_CORRECTION
  	LONG_RANGE_CORRECTION {Logical}
  	Calculate a long range correction to the DFT-D3 model
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  PARAMETER_FILE_NAME
  	PARAMETER_FILE_NAME {String}
  	Name of the parameter file, may include a path
  	This keyword cannot be repeated and it expects precisely one string.
  	Default value: DISPERSION_PARAMETERS

  REFERENCE_C9_TERM
  	REFERENCE_C9_TERM {Logical}
  	Calculate C9 terms in DFT-D3 model using reference coordination numbers
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  REFERENCE_FUNCTIONAL
  	REFERENCE_FUNCTIONAL {Word}
  	Use parameters for this specific density functional. For available D3 and D3(BJ) parameters see: http://www.thch.uni-bonn.de/tc/downloads/DFT-D3/functionals.html, http://www.thch.uni-bonn.de/tc/downloads/DFT-D3/functionalsbj.html
  	This keyword cannot be repeated and it expects precisely one word.

  R_CUTOFF
  	R_CUTOFF {Real}
  	Range of potential. The cutoff will be 2 times this value
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.05835442E+001
  	Default unit: [angstrom]

  SCALING
  	SCALING {Real}
  	XC Functional dependent scaling parameter, if set to zero CP2K attempts to guess the xc functional that is in use and sets the associated scaling parameter.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 0.00000000E+000

  SHORT_RANGE_CORRECTION
  	SHORT_RANGE_CORRECTION {Logical}
  	Calculate a short-range bond correction to the DFT-D3 model
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  TYPE
  	TYPE {Keyword}
  	Type of potential
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: DFTD3
  	List of valid keywords: DFTD2 Grimme D2 method DFTD3 Grimme D3 method (zero damping) DFTD3(BJ) Grimme D3 method (Becke-Johnson damping)
  	This keyword cites the following references: [Grimme2006] [Grimme2010] [Grimme2011]

  VERBOSE_OUTPUT
  	VERBOSE_OUTPUT {Logical}
  	Extensive output for the DFT-D2 and DFT-D3 models
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.