| Back to the main page of this manual | Input reference of CP2K version 5.1 (Revision svn:18091) |
| DEBUG_FORCES {Logical} | |
| Activates the debugging of the atomic forces | |
| This keyword cannot be repeated and it expects precisely one logical. | |
| The lone keyword behaves as a switch to .TRUE. | |
| Default value: .TRUE. |
| DEBUG_STRESS_TENSOR {Logical} | |
| Activates the debugging of the stress tensor | |
| This keyword cannot be repeated and it expects precisely one logical. | |
| The lone keyword behaves as a switch to .TRUE. | |
| Default value: .TRUE. |
| DX {Real} | |
| Increment for the calculation of the numerical derivatives | |
| This keyword cannot be repeated and it expects precisely one real. | |
| Default value: 1.00000000E-003 |
| EPS_NO_ERROR_CHECK {Real} | |
| The mismatch between the numerical and the analytical value is not checked for analytical values smaller than this threshold value | |
| This keyword cannot be repeated and it expects precisely one real. | |
| Default value: 1.00000000E-005 |
| STOP_ON_MISMATCH {Logical} | |
| Stop the debug run when a mismatch between the numerical and the analytical value is detected | |
| This keyword cannot be repeated and it expects precisely one logical. | |
| The lone keyword behaves as a switch to .TRUE. | |
| Default value: .TRUE. |
| Back to the main page of this manual or the CP2K home page | (Last update: 24.10.2017) |