| Back to the main page of this manual | Input reference of CP2K version 2.1.820 |
| ATOMPARM <ELEMENT> <C6_PARAMETER> <VDW_RADII> | |
| Specifies parameters for atom types (in atomic units). If not provided default parameters are used (DFT-D2). | |
| This optional keyword can be repeated and it expects a list of words. |
| ATOM_COORDINATION_NUMBERS CN ATOM1 ATOM2 ... | |
| Specifies the coordination number of a set of atoms for the C9 term in DFT-D3. | |
| This optional keyword can be repeated and it expects a list of words. |
| CALCULATE_C9_TERM | |
| Calculate C9 terms in DFT-D3 model | |
| This optional keyword cannot be repeated and it expects precisely one logical. | |
| The lone keyword behaves as a switch to .TRUE. | |
| Default value: .FALSE. |
| 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. | |
| This optional keyword cannot be repeated and it expects precisely 3 reals. | |
| Default values: 0.00000000E+00 0.00000000E+00 0.00000000E+00 |
| EPS_CN 1.E-6_DP | |
| Cutoff value for coordination number function (DFT-D3 method) | |
| This optional keyword cannot be repeated and it expects precisely one real. | |
| Default value: 1.00000000E-06 |
| EXP_PRE 20. | |
| Prefactor in exponential damping factor (DFT-D2 potential) | |
| This optional keyword cannot be repeated and it expects precisely one real. | |
| Default value: 2.00000000E+01 |
| KIND_COORDINATION_NUMBERS CN KIND | |
| Specifies the coordination number for a kind for the C9 term in DFT-D3. | |
| This optional keyword can be repeated and it expects a list of words. |
| LONG_RANGE_CORRECTION | |
| Calculate a long range correction to the DFT-D3 model | |
| This optional 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 <FILENAME> | |
| Name of the parameter file, may include a path | |
| This optional keyword cannot be repeated and it expects precisely one string. | |
| Default value: DISPERSION_PARAMETERS |
| REFERENCE_C9_TERM | |
| Calculate C9 terms in DFT-D3 model using reference coordination numbers | |
| This optional keyword cannot be repeated and it expects precisely one logical. | |
| The lone keyword behaves as a switch to .TRUE. | |
| Default value: .FALSE. |
| REFERENCE_FUNCTIONAL <FUNCTIONAL> | |
| Use parameters for this specific density functional | |
| This optional keyword cannot be repeated and it expects precisely one word. |
| R_CUTOFF 24.0 | |
| Range of potential. The cutoff will be 2 times this value | |
| This optional keyword cannot be repeated and it expects precisely one real. | |
| Default value: 1.05835442E+01 | |
| Default unit: [angstrom] |
| 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. | |
| This optional keyword cannot be repeated and it expects precisely one real. | |
| Default value: 0.00000000E+00 |
| TYPE DFTD2 | |
| Type of potential. DFTD2 and DFTD3 are the Grimme D2 and D3 methods respectively. | |
| This optional 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] |
| VERBOSE_OUTPUT | |
| Extensive output for the DFT-D2 and DFT-D3 models | |
| This optional 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: 30.1.2012) |