| Back to the main page of this manual | Input reference of CP2K version 6.1 (Revision svn:18464) |
| ATOMPARM {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_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 | |
| 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: http://www.thch.uni-bonn.de/tc/downloads/DFT-D3/functionals.html, http://www.thch.uni-bonn.de/tc/downloads/DFT-D3/functionalsbj.html | |
| 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. |
| TYPE {Keyword} | |
| Type of potential | |
| This keyword cannot be repeated and it expects precisely one keyword. | |
| Default value: DFTD3 | |
List of valid keywords:
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|
| 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. |
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