Back to the main page of this manual  Input reference of CP2K version 2023.1 
CP2K_INPUT /
FORCE_EVAL /
DFT /
XC
2ND_DERIV_ANALYTICAL {Logical} 

Use analytical formulas or finite differences for 2nd derivatives of XC  
This keyword cannot be repeated and it expects precisely one logical.  
The lone keyword behaves as a switch to
.TRUE. 

Default value:
.TRUE. 
3RD_DERIV_ANALYTICAL {Logical} 

Use analytical formulas or finite differences for 3rd derivatives of XC  
This keyword cannot be repeated and it expects precisely one logical.  
The lone keyword behaves as a switch to
.TRUE. 

Default value:
.TRUE. 
DENSITY_CUTOFF {Real} 

The cutoff on the density used by the xc calculation  
This keyword cannot be repeated and it expects precisely one real.  
Default value:
1.00000000E010 
DENSITY_SMOOTH_CUTOFF_RANGE {Real} 

Parameter for the smoothing procedure inxc calculation  
This keyword cannot be repeated and it expects precisely one real.  
Default value:
0.00000000E+000 
FUNCTIONAL_ROUTINE {Keyword} 

Select the code for xc calculation  
This keyword cannot be repeated and it expects precisely one keyword.  
Default value:
DEFAULT 

List of valid keywords:

GRADIENT_CUTOFF {Real} 

The cutoff on the gradient of the density used by the xc calculation  
This keyword cannot be repeated and it expects precisely one real.  
Default value:
1.00000000E010 
NSTEPS {Integer} 

Number of steps to consider in each direction for the numerical evaluation of XC derivatives. Must be a value from 1 to 4 (Default: 3).  
This keyword cannot be repeated and it expects precisely one integer.  
Default value:
3 
STEP_SIZE {Real} 

Step size in terms of the first order potential for the numerical evaluation of XC derivatives  
This keyword cannot be repeated and it expects precisely one real.  
Default value:
1.00000000E003 
TAU_CUTOFF {Real} 

The cutoff on tau used by the xc calculation  
This keyword cannot be repeated and it expects precisely one real.  
Default value:
1.00000000E010 
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