Back to the main page of this manual  Input reference of CP2K version 8.0 
CP2K_INPUT /
MOTION /
GEO_OPT
MAX_DR {Real} 

Convergence criterion for the maximum geometry change between the current and the last optimizer iteration. [Edit on GitHub]  
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. [Edit on GitHub]  
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. [Edit on GitHub]  
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. [Edit on GitHub]  
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. [Edit on GitHub]  
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. [Edit on GitHub]  
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 GEO_OPT module. [Edit on GitHub]  
This keyword cannot be repeated and it expects precisely one integer.  
Default value:
0 
TYPE {Keyword} 

Specify which kind of geometry optimization to perform [Edit on GitHub]  
This keyword cannot be repeated and it expects precisely one keyword.  
Default value:
MINIMIZATION 

List of valid keywords:

Back to the main page of this manual or the CP2K home page  (Last update: 2.6.2020) 