Back to the main page of this manual  Input reference of CP2K version 2.3 (Revision 12341) 
MAX_DR {REAL}  
Convergence criterium for the maximum geometry change between the current and the last optimizer iteration.  
This optional keyword cannot be repeated and it expects precisely one real.  
Default value: 3.00000000E03  
Default unit: [bohr] 
MAX_FORCE {REAL}  
Convergence criterium for the maximum force component of the current configuration.  
This optional keyword cannot be repeated and it expects precisely one real.  
Default value: 4.50000000E04  
Default unit: [bohr^1hartree] 
MAX_ITER {INTEGER}  
Specifies the maximum number of geometry optimization steps. One step might imply several force evaluations for the CG and LBFGS optimizers.  
This optional keyword cannot be repeated and it expects precisely one integer.  
Default value: 200 
OPTIMIZER {BFGSLBFGSCG}  
Specify which method to use to perform a geometry optimization.  
This optional keyword cannot be repeated and it expects precisely one keyword.  
Default value: BFGS  
List of valid keywords:


Alias names for this keyword: MINIMIZER  
This keyword cites the following reference: [BYRD1995] 
RMS_DR {REAL}  
Convergence criterium for the root mean square (RMS) geometry change between the current and the last optimizer iteration.  
This optional keyword cannot be repeated and it expects precisely one real.  
Default value: 1.50000000E03  
Default unit: [bohr] 
RMS_FORCE {REAL}  
Convergence criterium for the root mean square (RMS) force of the current configuration.  
This optional keyword cannot be repeated and it expects precisely one real.  
Default value: 3.00000000E04  
Default unit: [bohr^1hartree] 
STEP_START_VAL <INTEGER>  
The starting step value for the SHELL_OPT module.  
This optional keyword cannot be repeated and it expects precisely one integer.  
Default value: 0 
Back to the main page of this manual or the CP2K home page  (Last update: 3.9.2012) 