PAIR_POTENTIAL

Section can be repeated.

Information on the pair potential to calculate dispersion [Edit on GitHub]

Subsections

• PRINT_DFTD

Keywords

• ATOMPARM

• ATOM_COORDINATION_NUMBERS

• CALCULATE_C9_TERM

• D3BJ_SCALING

• D3_EXCLUDE_KIND

• D3_EXCLUDE_KIND_PAIR

• D3_SCALING

• D4_CN_CUTOFF

• D4_CUTOFF

• EPS_CN

• EXP_PRE

• FACTOR_S9_TERM

• KIND_COORDINATION_NUMBERS

• LONG_RANGE_CORRECTION

• MOLECULE_CORRECTION

• MOLECULE_CORRECTION_C8

• PARAMETER_FILE_NAME

• REFERENCE_C9_TERM

• REFERENCE_FUNCTIONAL

• R_CUTOFF

• SCALING

• SHORT_RANGE_CORRECTION

• SHORT_RANGE_CORRECTION_PARAMETERS

• TYPE

• VERBOSE_OUTPUT

Keyword descriptions

ATOMPARM: string

Keyword can be repeated.

Usage: ATOMPARM <C6_parameter> <vdw_radii>

Specifies parameters for atom types (in atomic units). If not provided default parameters are used (DFT-D2). [Edit on GitHub]

ATOM_COORDINATION_NUMBERS: string

Keyword can be repeated.

Usage: ATOM_COORDINATION_NUMBERS CN atom1 atom2 …

Specifies the coordination number of a set of atoms for the C9 term in DFT-D3. [Edit on GitHub]

CALCULATE_C9_TERM: logical = F

Lone keyword: T

Usage: CALCULATE_C9_TERM

Calculate C9 terms in DFT-D3 model [Edit on GitHub]

D3BJ_SCALING: real[4] = 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000

Usage: D3BJ_SCALING 1.0 1.0 1.0 1.0

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. [Edit on GitHub]

D3_EXCLUDE_KIND: integer

Usage: D3_EXCLUDE_KIND kind1 kind2 …

Specifies the atomic kinds excluded in the DFT-D3 calculation. [Edit on GitHub]

D3_EXCLUDE_KIND_PAIR: integer[2]

Keyword can be repeated.

Usage: D3_EXCLUDE_KIND_PAIR kind1 kind2

Specifies the atomic kinds for interactions excluded from the DFT-D3 calculation. [Edit on GitHub]

D3_SCALING: real[3] = 0.00000000E+000 0.00000000E+000 0.00000000E+000

Usage: D3_SCALING 1.0 1.0 1.0

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. [Edit on GitHub]

D4_CN_CUTOFF: real = 1.58753163E+001 [angstrom]

Usage: D4_CN_CUTOFF 30.0

Coordination number cutoff for D4 [Edit on GitHub]

D4_CUTOFF: real = 1.58753163E+001 [angstrom]

Usage: D4_CUTOFF 30.0

Range of potential. The cutoff will be 2 times this value. Only used for the 2-body term of D4 [Edit on GitHub]

EPS_CN: real = 1.00000000E-006

Usage: EPS_CN 1.e-6_dp

Cutoff value for coordination number function (DFT-D3 method) [Edit on GitHub]

EXP_PRE: real = 2.00000000E+001

Usage: EXP_PRE 20.

Prefactor in exponential damping factor (DFT-D2 potential) [Edit on GitHub]

FACTOR_S9_TERM: real = 1.00000000E+000

Usage: FACTOR_S9_TERM 1.e-0

S9 prefactor of the many-body term in the DFT-D4 method. [Edit on GitHub]

KIND_COORDINATION_NUMBERS: string

Keyword can be repeated.

Usage: KIND_COORDINATION_NUMBERS CN kind

Specifies the coordination number for a kind for the C9 term in DFT-D3. [Edit on GitHub]

LONG_RANGE_CORRECTION: logical = F

Lone keyword: T

Usage: LONG_RANGE_CORRECTION

Calculate a long range correction to the DFT-D3 model. WARNING: Use with care! Only for isotropic dense systems. [Edit on GitHub]

MOLECULE_CORRECTION: logical = F

Lone keyword: T

Usage: MOLECULE_CORRECTION

Calculate a intermolecular correction to the DFT-D3 model [Edit on GitHub]

MOLECULE_CORRECTION_C8: real = 0.00000000E+000

Usage: MOLECULE_CORRECTION_C8 1.0

Calculate a intermolecular correction to the C8 term in the DFT-D3 model [Edit on GitHub]

PARAMETER_FILE_NAME: string = DISPERSION_PARAMETERS

Usage: PARAMETER_FILE_NAME

Name of the parameter file, may include a path (not used for D4) [Edit on GitHub]

REFERENCE_C9_TERM: logical = F

Lone keyword: T

Usage: REFERENCE_C9_TERM

Calculate C9 terms in DFT-D3 model using reference coordination numbers [Edit on GitHub]

REFERENCE_FUNCTIONAL: string

Usage: REFERENCE_FUNCTIONAL

Use parameters for this specific density functional. For available D3 and D3(BJ) parameters see: https://www.chemie.uni-bonn.de/grimme/de/software/dft-d3. For the defintion of D4 parameters see: https://github.com/dftd4/dftd4. [Edit on GitHub]

R_CUTOFF: real = 1.05835442E+001 [angstrom]

Usage: R_CUTOFF 20.0

Range of potential. The cutoff will be 2 times this value. In the case of D4 it will be used for the 3-body term [Edit on GitHub]

SCALING: real = 0.00000000E+000

Usage: SCALING 0.2

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. [Edit on GitHub]

SHORT_RANGE_CORRECTION: logical = F

Lone keyword: T

Usage: SHORT_RANGE_CORRECTION

Calculate a short-range bond correction to the DFT-D3 model [Edit on GitHub]

SHORT_RANGE_CORRECTION_PARAMETERS: real[4] = 8.00000000E-002 1.00000000E+001 5.00000000E-001 -1.00000000E+000

Usage: SHORT_RANGE_CORRECTION_PARAMETRS

Parameters for the short-range bond correction to the DFT-D3 model. s*(zazb)^t1EXP(-gdrr0ab^t2), parameters: s, g, t1, t2 Defaults: s=0.08, g=10.0, t1=0.5, t2=-1.0 [Edit on GitHub]

TYPE: enum = DFTD3

Usage: TYPE (DFTD2|DFTD3|DFTD3(BJ)|DFTD4)

Valid values:

• DFTD2 Grimme D2 method

• DFTD3 Grimme D3 method (zero damping)

• DFTD3(BJ) Grimme D3 method (Becke-Johnson damping)

• DFTD4 Grimme D4 method (WARNING: Experimental feature under development)

References: Grimme2006, Grimme2010, Grimme2011, Caldeweyher2020

Type of potential [Edit on GitHub]

VERBOSE_OUTPUT: logical = F

Lone keyword: T

Usage: VERBOSE_OUTPUT

Extensive output for the DFT-D2 and DFT-D3 models [Edit on GitHub]