| Back to the main page of this manual | Input reference of CP2K version 2023.1 |
CP2K_INPUT /
ATOM /
METHOD /
XC /
VDW_POTENTIAL /
PAIR_POTENTIALATOMPARM {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 {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 {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 {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 {Integer} ... |
|
| Specifies the atomic kinds excluded in the DFT-D3 calculation. | |
| This keyword cannot be repeated and it expects a list of integers. |
D3_EXCLUDE_KIND_PAIR {Integer} {Integer} |
|
| Specifies the atomic kinds for interactions excluded from the DFT-D3 calculation. | |
| This keyword can be repeated and it expects precisely 2 integers. |
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 {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 {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 {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 {Logical} |
|
| Calculate a long range correction to the DFT-D3 model. WARNING: Use with care! Only for isotropic dense systems. | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.FALSE. |
MOLECULE_CORRECTION {Logical} |
|
| Calculate a intermolecular 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. |
MOLECULE_CORRECTION_C8 {Real} |
|
| Calculate a intermolecular correction to the C8 term in the DFT-D3 model | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
0.00000000E+000 |
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 {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 {Word} |
|
| Use parameters for this specific density functional. For available D3 and D3(BJ) parameters see: https://www.chemie.uni-bonn.de/pctc/mulliken-center/software/dft-d3/dft-d3 | |
| This keyword cannot be repeated and it expects precisely one word. |
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 {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 {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. |
SHORT_RANGE_CORRECTION_PARAMETERS {Real} {Real} {Real} {Real} |
|
| Parameters for the short-range bond correction to the DFT-D3 model. s*(za*zb)^t1*EXP(-g*dr*r0ab^t2), parameters: s, g, t1, t2 Defaults: s=0.08, g=10.0, t1=0.5, t2=-1.0 | |
| This keyword cannot be repeated and it expects precisely 4 reals. | |
Default values:
8.00000000E-002 1.00000000E+001 5.00000000E-001 -1.00000000E+000 |
TYPE {Keyword} |
|
| Type of potential | |
| This keyword cannot be repeated and it expects precisely one keyword. | |
Default value:
DFTD3 |
|
List of valid keywords:
|
|
| This keyword cites the following references: [Grimme2006] [Grimme2010] [Grimme2011] |
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. |
| Back to the main page of this manual or the CP2K home page | (Last update: 31.12.2022) |