Back to the main page of this manual  Input reference of CP2K version 8.1 
CP2K_INPUT /
MOTION /
SHELL_OPT
MAX_DR {Real} 

Convergence criterion for the maximum geometry change between the current and the last optimizer iteration.  
This keyword cannot be repeated and it expects precisely one real.  
Default value:
3.00000000E003 

Default unit:
[bohr]

MAX_FORCE {Real} 

Convergence criterion for the maximum force component of the current configuration.  
This keyword cannot be repeated and it expects precisely one real.  
Default value:
4.50000000E004 

Default unit:
[bohr^1*hartree]

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 keyword cannot be repeated and it expects precisely one integer.  
Default value:
200 
OPTIMIZER {Keyword} 

Specify which method to use to perform a geometry optimization.  
This 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 criterion for the root mean square (RMS) geometry change between the current and the last optimizer iteration.  
This keyword cannot be repeated and it expects precisely one real.  
Default value:
1.50000000E003 

Default unit:
[bohr]

RMS_FORCE {Real} 

Convergence criterion for the root mean square (RMS) force of the current configuration.  
This keyword cannot be repeated and it expects precisely one real.  
Default value:
3.00000000E004 

Default unit:
[bohr^1*hartree]

STEP_START_VAL {Integer} 

The starting step value for the SHELL_OPT module.  
This keyword cannot be repeated and it expects precisely one integer.  
Default value:
0 
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