| Back to the main page of this manual | Input reference of CP2K version 2.3 (Revision 12341) |
| COORDINATION_CUTOFF | |
| Define cutoff for coordination number calculation | |
| This optional keyword cannot be repeated and it expects precisely one real. | |
| Default value: 1.00000000E-06 |
| D3_SCALING 1.0 1.0 1.0 | |
| Scaling parameters (s6,sr6,s8) for the D3 dispersion method, | |
| This optional keyword cannot be repeated and it expects precisely 3 reals. | |
| Default values: 1.00000000E+00 1.00000000E+00 1.00000000E+00 |
| DISPERSION | |
| Use dispersion correction | |
| This optional keyword cannot be repeated and it expects precisely one logical. | |
| The lone keyword behaves as a switch to .TRUE. | |
| Default value: .TRUE. |
| DISPERSION_PARAMETER_FILE FILENAME | |
| Specify file that contains the atomic dispersion parameters | |
| This optional keyword cannot be repeated and it expects precisely one word. |
| DISPERSION_RADIUS | |
| Define radius of dispersion interaction | |
| This optional keyword cannot be repeated and it expects precisely one real. | |
| Default value: 1.50000000E+01 |
| DO_EWALD | |
| Use Ewald type method instead of direct sum for Coulomb interaction | |
| This optional keyword cannot be repeated and it expects precisely one logical. | |
| The lone keyword behaves as a switch to .TRUE. | |
| Default value: .FALSE. |
| PAIR_CUTOFF | |
| Define cutoff for pair potential calculation | |
| This optional keyword cannot be repeated and it expects precisely one real. | |
| Default value: 1.00000000E-08 |
| PARAMETER_FILE_NAME FILENAME | |
| Specify file that contains the atomic parameters | |
| This optional keyword cannot be repeated and it expects precisely one word. |
| STO_NG | |
| Provides the order of the Slater orbital expansion of Gaussian-Type Orbitals. | |
| This optional keyword cannot be repeated and it expects precisely one integer. | |
| Default value: 6 |
| Back to the main page of this manual or the CP2K home page | (Last update: 3.9.2012) |