| Back to the main page of this manual | Input reference of CP2K version 4.1 (Revision svn:17462) |
| CELL_FILE_NAME {String} | |
| Specify the filename where the cell is stored (for trajectories generated within variable cell ensembles). | |
| This keyword cannot be repeated and it expects precisely one string. | |
| Default value: reftraj.cell |
| EVAL_ENERGY_FORCES {Logical} | |
| Evaluate energy and forces for each retrieved snapshot during a REFTRAJ run | |
| This keyword cannot be repeated and it expects precisely one logical. | |
| The lone keyword behaves as a switch to .TRUE. | |
| Default value: .FALSE. |
| FIRST_SNAPSHOT {Integer} | |
| Index of the snapshot stored in the trajectory file from which to start a REFTRAJ run | |
| This keyword cannot be repeated and it expects precisely one integer. | |
| Default value: 1 |
| LAST_SNAPSHOT {Integer} | |
| Index of the last snapshot stored in the trajectory file that is read along a REFTRAJ run | |
| This keyword cannot be repeated and it expects precisely one integer. | |
| Default value: 0 |
| STRIDE {Integer} | |
| Stride in number of snapshot for the reftraj analysis | |
| This keyword cannot be repeated and it expects precisely one integer. | |
| Default value: 1 |
| TRAJ_FILE_NAME {String} | |
| Specify the filename where the trajectory is stored. If you built your own trajectory file make sure it has the trajectory format. In particular, each structure has to be enumerated using " i = ..." | |
| This keyword cannot be repeated and it expects precisely one string. | |
| Default value: reftraj.xyz |
| VARIABLE_VOLUME {Logical} | |
| Enables the possibility to read a CELL file with information on the CELL size during the MD. | |
| This 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: 5.10.2016) |