PAIR_POTENTIAL
Section can be repeated.
Information on the pair potential to calculate dispersion [Edit on GitHub]
Subsections
Keywords
Keyword descriptions
ATOMPARM
Type: string[ ]
Repeatable: yes
Usage: ATOMPARM <ELEMENT> <C6_parameter> <vdw_radii>
Description: Specifies parameters for atom types (in atomic units). If not provided default parameters are used (DFT-D2). [Edit on GitHub]
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. [Edit on GitHub]
CALCULATE_C9_TERM
Type: logical
Default: F
Lone keyword: T
Usage: CALCULATE_C9_TERM
Description: Calculate C9 terms in DFT-D3 model [Edit on GitHub]
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). Not applicable to DFTD2(CHG). [Edit on GitHub]
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. [Edit on GitHub]
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. [Edit on GitHub]
D3_EXCLUDE_KIND
Type: integer[ ]
Usage: D3_EXCLUDE_KIND kind1 kind2 ...
Description: Specifies the atomic kinds excluded in the DFT-D3 calculation. [Edit on GitHub]
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. [Edit on GitHub]
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. [Edit on GitHub]
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. [Edit on GitHub]
D4_3B_CUTOFF_WIDTH
Type: real
Default: 0.00000000E+000 [bohr]
Usage: D4_3B_CUTOFF_WIDTH 0.0
Description: Width of the smooth cutoff for the 3-body term of D4. A value of zero disables smoothing. [Edit on GitHub]
D4_CN_CUTOFF
Type: real
Default: -5.29177209E-001 [angstrom]
Usage: D4_CN_CUTOFF 30.0
Description: Coordination number cutoff for D4 [Edit on GitHub]
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 [Edit on GitHub]
D4_CUTOFF_WIDTH
Type: real
Default: 5.00000000E-002 [bohr]
Aliases: D4_2B_CUTOFF_WIDTH
Usage: D4_CUTOFF_WIDTH 0.05
Description: Width of the smooth cutoff for the 2-body term of D4. A value of zero disables smoothing. [Edit on GitHub]
D4_DEBUG
Type: logical
Default: F
Lone keyword: T
Usage: D4_DEBUG
Description: Debug output for D4 method using reference code; requires D4_REFERENCE_CODE F to work and VERBOSE_OUTPUT T to show the debugging result. [Edit on GitHub]
D4_REFERENCE_CODE
Type: logical
Default: T
Lone keyword: T
Usage: D4_REFERENCE_CODE
Description: Calculate D4 correction using external library entirely. Switch off to use native reimplementation in CP2K. Note that the external library is always needed no matter if this option is triggered or not. [Edit on GitHub]
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. [Edit on GitHub]
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) [Edit on GitHub]
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. [Edit on GitHub]
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. [Edit on GitHub]
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. [Edit on GitHub]
MOLECULE_CORRECTION
Type: logical
Default: F
Lone keyword: T
Usage: MOLECULE_CORRECTION
Description: Calculate a intermolecular correction to the DFT-D3 model [Edit on GitHub]
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 [Edit on GitHub]
PARAMETER_FILE_NAME
Type: string
Default: dftd3.dat
Value must be double-quoted if followed by inline comments.
Usage: PARAMETER_FILE_NAME <FILENAME>
Description: Name of the parameter file, may include a path (not used for D4) [Edit on GitHub]
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 [Edit on GitHub]
REFERENCE_FUNCTIONAL
Type: string
Usage: REFERENCE_FUNCTIONAL <functional>
Description: Use parameters for this specific density functional. For DFTD2(CHG), use WB97X-D. 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. [Edit on GitHub]
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 [Edit on GitHub]
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 [Edit on GitHub]
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 [Edit on GitHub]
TYPE
Type: enum
Default: DFTD3(BJ)
Usage: TYPE (DFTD2|DFTD2(CHG)|DFTD3|DFTD3(BJ)|DFTD4)
Description: Type of potential [Edit on GitHub]
Valid values:
DFTD2Grimme D2 methodDFTD2(CHG)D2 with Chai-Head-Gordon damping (wB97X-D, a=6, alpha=12)DFTD3Grimme D3 method (zero damping)DFTD3(BJ)Grimme D3 method (Becke-Johnson damping)DFTD4Grimme D4 method
References: Grimme2006, Chai2008, Grimme2010, Grimme2011, Caldeweyher2020
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. [Edit on GitHub]