PAIR_POTENTIAL

Section can be repeated.

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

Subsections

• EEQ
• PRINT_DFTD

Keywords

• ATOMPARM

• ATOM_COORDINATION_NUMBERS

• CALCULATE_C9_TERM

• D2_EXP_PRE

• D2_SCALING

• D3BJ_SCALING

• D3_EXCLUDE_KIND

• D3_EXCLUDE_KIND_PAIR

• D3_REFERENCE_CODE

• D3_SCALING

• D4_CN_CUTOFF

• D4_CUTOFF

• D4_DEBUG

• D4_REFERENCE_CODE

• D4_SCALING

• EPS_CN

• FACTOR_S9_TERM

• KIND_COORDINATION_NUMBERS

• LONG_RANGE_CORRECTION

• MOLECULE_CORRECTION

• MOLECULE_CORRECTION_C8

• PARAMETER_FILE_NAME

• REFERENCE_C9_TERM

• REFERENCE_FUNCTIONAL

• R_CUTOFF

• SHORT_RANGE_CORRECTION

• SHORT_RANGE_CORRECTION_PARAMETERS

• TYPE

• VERBOSE_OUTPUT

Keyword descriptions

ATOMPARM

Type: string[ ]
Repeatable: yes
Usage: ATOMPARM <C6_parameter> <vdw_radii>

Description: Specifies parameters for atom types (in atomic units). If not provided default parameters are used (DFT-D2).

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ATOM_COORDINATION_NUMBERS

Type: string[ ]
Repeatable: yes
Usage: ATOM_COORDINATION_NUMBERS CN atom1 atom2 …

Description: Specifies the coordination number of a set of atoms for the C9 term in DFT-D3.

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CALCULATE_C9_TERM

Type: logical
Default: F
Lone keyword: T
Usage: CALCULATE_C9_TERM

Description: Calculate C9 terms in DFT-D3 model

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D2_EXP_PRE

Type: real
Default: 2.00000000E+001
Aliases: EXP_PRE
Usage: D2_EXP_PRE 20.

Description: Prefactor in exponential damping factor (DFT-D2 potential)

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D2_SCALING

Type: real
Default: 0.00000000E+000
Aliases: SCALING
Usage: SCALING 0.2

Description: XC Functional dependent scaling parameter. If omitted, CP2K attempts to guess the xc functional that is in use and sets the associated scaling parameter.

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D3BJ_SCALING

Type: real[4]
Default: 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000
Usage: D3BJ_SCALING 1.0 1.0 1.0 1.0

Description: XC Functional dependent scaling parameters (s6,a1,s8,a2) for the DFT-D3(BJ) method. If omitted, CP2K attempts to guess the xc functional from REFERENCE_FUNCTIONAL and sets the associated scaling parameter.

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D3_EXCLUDE_KIND

Type: integer[ ]
Usage: D3_EXCLUDE_KIND kind1 kind2 …

Description: Specifies the atomic kinds excluded in the DFT-D3 calculation.

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D3_EXCLUDE_KIND_PAIR

Type: integer[2]
Repeatable: yes
Usage: D3_EXCLUDE_KIND_PAIR kind1 kind2

Description: Specifies the atomic kinds for interactions excluded from the DFT-D3 calculation.

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D3_REFERENCE_CODE

Type: logical
Default: F
Lone keyword: T
Usage: D3_REFERENCE_CODE

Description: Use D3 damping parameters from s-dftd3 library instead of built-in values. Requires s-dftd3 library to be compiled in.

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D3_SCALING

Type: real[3]
Default: 0.00000000E+000 0.00000000E+000 0.00000000E+000
Usage: D3_SCALING 1.0 1.0 1.0

Description: XC Functional dependent scaling parameters (s6,sr6,s8) for the DFT-D3 method. If omitted, CP2K attempts to guess the xc functional from REFERENCE_FUNCTIONAL and sets the associated scaling parameter.

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D4_CN_CUTOFF

Type: real
Default: -5.29177209E-001 [angstrom]
Usage: D4_CN_CUTOFF 30.0

Description: Coordination number cutoff for D4

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D4_CUTOFF

Type: real
Default: 1.05835442E+001 [angstrom]
Usage: D4_CUTOFF 30.0

Description: Range of potential. The cutoff will be 2 times this value. Only used for the 2-body term of D4

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D4_DEBUG

Type: logical
Default: F
Lone keyword: T
Usage: D4_DEBUG

Description: Debug output for D4 method using reference code.

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D4_REFERENCE_CODE

Type: logical
Default: F
Lone keyword: T
Usage: D4_REFERENCE_CODE

Description: Calculate D4 energy using external library entirely. Not recommended if you are using an MPI version of CP2K, because DFT-D4 package does not support MPI parallelization. However, if D4_DEBUG is triggered, you will need to switch this on. Note that the external library is always needed no matter if this option is triggered or not.

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D4_SCALING

Type: real[4]
Default: 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000
Usage: D4_SCALING 1.0 1.0 1.0 1.0

Description: XC Functional dependent scaling parameters (s6,a1,s8,a2) for the DFT-D4 method. If omitted, CP2K attempts to guess the xc functional from REFERENCE_FUNCTIONAL and sets the associated scaling parameter.

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EPS_CN

Type: real
Default: 1.00000000E-006
Usage: EPS_CN 1.e-6_dp

Description: Cutoff value for coordination number function (DFT-D3 method)

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FACTOR_S9_TERM

Type: real
Default: 1.00000000E+000
Usage: FACTOR_S9_TERM 1.e-0

Description: S9 prefactor of the many-body term in the DFT-D4 method.

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KIND_COORDINATION_NUMBERS

Type: string[ ]
Repeatable: yes
Usage: KIND_COORDINATION_NUMBERS CN kind

Description: Specifies the coordination number for a kind for the C9 term in DFT-D3.

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LONG_RANGE_CORRECTION

Type: logical
Default: F
Lone keyword: T
Usage: LONG_RANGE_CORRECTION

Description: Calculate a long range correction to the DFT-D3 model. WARNING: Use with care! Only for isotropic dense systems.

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MOLECULE_CORRECTION

Type: logical
Default: F
Lone keyword: T
Usage: MOLECULE_CORRECTION

Description: Calculate a intermolecular correction to the DFT-D3 model

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MOLECULE_CORRECTION_C8

Type: real
Default: 0.00000000E+000
Usage: MOLECULE_CORRECTION_C8 1.0

Description: Calculate a intermolecular correction to the C8 term in the DFT-D3 model

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PARAMETER_FILE_NAME

Type: string
Default: dftd3.dat
Usage: PARAMETER_FILE_NAME

Description: Name of the parameter file, may include a path (not used for D4)

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REFERENCE_C9_TERM

Type: logical
Default: F
Lone keyword: T
Usage: REFERENCE_C9_TERM

Description: Calculate C9 terms in DFT-D3 model using reference coordination numbers

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REFERENCE_FUNCTIONAL

Type: string
Usage: REFERENCE_FUNCTIONAL

Description: Use parameters for this specific density functional. For available DFT-D4 functionals and parameters see: https://github.com/dftd4/dftd4/blob/main/src/dftd4/param.f90. For available D3 and D3(BJ) parameters see: https://www.chemie.uni-bonn.de/grimme/de/software/dft-d3. For Skala with D3(BJ), SKALA selects the B3LYP D3(BJ) parameters.

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R_CUTOFF

Type: real
Default: 1.05835442E+001 [angstrom]
Aliases: D3_CUTOFF, D4_3B_CUTOFF
Usage: R_CUTOFF 20.0

Description: 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

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SHORT_RANGE_CORRECTION

Type: logical
Default: F
Lone keyword: T
Usage: SHORT_RANGE_CORRECTION

Description: Calculate a short-range bond correction to the DFT-D3 model

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SHORT_RANGE_CORRECTION_PARAMETERS

Type: real[4]
Default: 8.00000000E-002 1.00000000E+001 5.00000000E-001 -1.00000000E+000
Usage: SHORT_RANGE_CORRECTION_PARAMETERS

Description: 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

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TYPE

Type: enum
Default: DFTD3(BJ)
Usage: TYPE (DFTD2|DFTD3|DFTD3(BJ)|DFTD4)

Description: Type of potential

Valid values:

• DFTD2 Grimme D2 method

• DFTD3 Grimme D3 method (zero damping)

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

• DFTD4 Grimme D4 method

References: Grimme2006, Grimme2010, Grimme2011, Caldeweyher2020

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VERBOSE_OUTPUT

Type: logical
Default: F
Lone keyword: T
Usage: VERBOSE_OUTPUT

Description: Extensive output for the DFT-D2 and DFT-D3 models. Needs PRINT_DFTD section to be specified.

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