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| CELL_FILE_NAME <CHARACTER> | |
| Specify the filename where the cell is stored (for trajectories generated within variable cell ensembles). | |
| This optional keyword cannot be repeated and it expects precisely one string. | |
| Default value: reftraj.cell |
| Evaluate energy and forces for each retrieved snapshot during a REFTRAJ run | |
| This optional 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 optional keyword cannot be repeated and it expects precisely one integer. | |
| Default value: 1 |
| LAST_SNAPSHOT | |
| Index of the last snapshot stored in the trajectory file that is read along a REFTRAJ run | |
| This optional keyword cannot be repeated and it expects precisely one integer. | |
| Default value: 0 |
| STRIDE | |
| Stride in number of snapshot for the reftraj analysis | |
| This optional keyword cannot be repeated and it expects precisely one integer. | |
| Default value: 1 |
| TRAJ_FILE_NAME <CHARACTER> | |
| Specify the filename where the trajectory is stored. | |
| This optional keyword cannot be repeated and it expects precisely one string. | |
| Default value: reftraj.xyz |
| Enables the possibility to read a CELL file with information on the CELL size during the MD. | |
| This optional 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: 19.6.2013) |