R_CUTOFF | |||||||||||||||||||||||||||||
R_CUTOFF 12.0 | |||||||||||||||||||||||||||||
Range of potential. The cutoff will be 2 times this value | |||||||||||||||||||||||||||||
This optional keyword expects a real. Default unit: [angstrom], default value: 6.3501265030800003E+00 angstrom | |||||||||||||||||||||||||||||
TYPE | |||||||||||||||||||||||||||||
TYPE GRIMME | |||||||||||||||||||||||||||||
Type of potential. | |||||||||||||||||||||||||||||
This optional keyword expects a keyword. Default value: GRIMME | |||||||||||||||||||||||||||||
valid keywords: GRIMME This keyword cites following reference: [Grimme2006] | |||||||||||||||||||||||||||||
PARAMETER_FILE_NAME | |||||||||||||||||||||||||||||
PARAMETER_FILE_NAME Name of the parameter file, may include a path
| This optional keyword expects a string. Default value: DISPERSION_PARAMETERS
| SCALING |
| 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 expects a real. Default value: 0.0000000000000000E+00
| EXP_PRE |
| EXP_PRE 20.
| Prefactor in exponential damping factor (Grimme potential)
| This optional keyword expects a real. Default value: 2.0000000000000000E+01
| ATOMPARM |
| ATOMPARM | Specifies parameters for atom types (in atomic units). If not provided default parameters are used (GRIMME).
| This optional keyword expects a list of words, and may repeat | |