Back to the main page of this manual  Input reference of CP2K version 2023.2 
CP2K_INPUT /
FORCE_EVAL /
DFT /
KG_METHOD /
XC /
WF_CORRELATION /
CANONICAL_GRADIENTS /
CPHF
DO_POLAK_RIBIERE {Logical} 

Use a PolakRibiere update of the search vector in CG instead of the Fletcher Reeves update. Improves the convergence with modified step sizes. Ignored with other methods than CG.  
This keyword cannot be repeated and it expects precisely one logical.  
The lone keyword behaves as a switch to
.TRUE. 

Default value:
.FALSE. 
ENFORCE_DECREASE {Logical} 

Restarts if residual does not decrease.  
This keyword cannot be repeated and it expects precisely one logical.  
The lone keyword behaves as a switch to
.TRUE. 

Default value:
.FALSE. 
EPS_CONV {Real} 

Convergence threshold for the solution of the Zvector equations. The Zvector equations have the form of a linear system of equations Ax=b, convergence is achieved when Axb<=EPS_CONV.  
This keyword cannot be repeated and it expects precisely one real.  
Default value:
1.00000000E004 
MAX_ITER {Integer} 

Maximum number of iterations allowed for the solution of the Zvector equations.  
This keyword cannot be repeated and it expects precisely one integer.  
Default value:
30 

Alias names for this keyword: MAX_NUM_ITER 
RECALC_RESIDUAL {Logical} 

Recalculates residual in every step.  
This keyword cannot be repeated and it expects precisely one logical.  
The lone keyword behaves as a switch to
.TRUE. 

Default value:
.FALSE. 
RESTART_EVERY {Integer} 

Restart iteration every given number of steps.  
This keyword cannot be repeated and it expects precisely one integer.  
Default value:
5 
SCALE_STEP_SIZE {Real} 

Scaling factor of each step.  
This keyword cannot be repeated and it expects precisely one real.  
Default value:
1.00000000E+000 
SOLVER_METHOD {Keyword} 

Chose solver of the zvector equations.  
This keyword cannot be repeated and it expects precisely one keyword.  
Default value:
POPLE 

List of valid keywords:

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