| Back to the main page of this manual | Input reference of CP2K version 2.5.1 (Revision svn:13632) |
| RESTART_FILE_NAME {String} | |
| Specifies the name of the file used to read the initial Hessian. | |
| This keyword cannot be repeated and it expects precisely one string. |
| RESTART_HESSIAN {Logical} | |
| Controls the reading of the initial Hessian from file. | |
| This keyword cannot be repeated and it expects precisely one logical. | |
| The lone keyword behaves as a switch to .TRUE. | |
| Default value: .FALSE. |
| TRUST_RADIUS {Real} | |
| Trust radius used in BFGS. Previously set to 0.1. Large values can lead to instabilities | |
| This keyword cannot be repeated and it expects precisely one real. | |
| Default value: 2.50000000E-01 | |
| Default unit: [angstrom] |
| USE_MODEL_HESSIAN {Logical} | |
| Uses a model Hessian as initial guess instead of a unit matrix. Should lead in general to improved convergence might be switched off for exotic cases | |
| This keyword cannot be repeated and it expects precisely one logical. | |
| The lone keyword behaves as a switch to .TRUE. | |
| Default value: .TRUE. |
| USE_RAT_FUN_OPT {Logical} | |
| Includes a rational function optimization to determine the step. Previously default but did not improve convergence in many cases | |
| This keyword cannot be repeated and it expects precisely one logical. | |
| The lone keyword behaves as a switch to .TRUE. | |
| Default value: .FALSE. |
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