| Back to the main page of this manual | Input reference of CP2K version 2.1.820 |
| ENERGY_WEIGHT 0.1 | |
| Relative weight of the energy RMSD vs the force RMSD | |
| This optional keyword cannot be repeated and it expects precisely one real. | |
| Default value: 1.00000000E-01 |
| GROUP_SIZE 2 | |
| Gives the preferred size of a working group, groups will always be equal or larger than this size.Usually this should take the number of cores per socket into account for good performance. | |
| This optional keyword cannot be repeated and it expects precisely one integer. | |
| Default value: 6 |
| OPTIMIZE_FILE_NAME MY_INPUT.INP | |
| the filename of the input file which contains the parameters to be optimized | |
| This required keyword cannot be repeated and it expects precisely one string. |
| REF_CELL_FILE_NAME PROJECT.CELL | |
| the filename of the reference cell | |
| This optional keyword cannot be repeated and it expects precisely one string. |
| REF_FORCE_FILE_NAME FRC.XYZ | |
| the filename of the reference forces, should also contain the energy | |
| This optional keyword cannot be repeated and it expects precisely one string. |
| REF_TRAJ_FILE_NAME POS.XYZ | |
| the filename of the reference coordinates. | |
| This optional keyword cannot be repeated and it expects precisely one string. |
| SHIFT_MM 0.0 | |
| Shift of the fit energies applied before computing energy RMSD. | |
| This optional keyword cannot be repeated and it expects precisely one real. | |
| Default value: 0.00000000E+00 |
| SHIFT_QM -17.0 | |
| Shift of the reference energies applied before computing energy RMSD. | |
| This optional keyword cannot be repeated and it expects precisely one real. | |
| Default value: 0.00000000E+00 |
| Back to the main page of this manual or the CP2K home page | (Last update: 30.1.2012) |