Back to the main page of this manual  Input reference of CP2K version 9.0 
CP2K_INPUT /
FORCE_EVAL /
PW_DFT /
ITERATIVE_SOLVER
CONVERGE_BY_ENERGY {Integer} 

0 : then the residuals are estimated by their norm, 0 : residuals are estimated by the eigenenergy difference [Edit on GitHub]  
This keyword cannot be repeated and it expects precisely one integer.  
Default value:
0 
EMPTY_STATE_TOLERANCE {Real} 

Additional tolerance for empty states. [Edit on GitHub]  
This keyword cannot be repeated and it expects precisely one real.  
Default value:
1.00000000E005 
ENERGY_TOLERANCE {Real} 

Tolerance for the eigenenergy difference. Reduced automatically during the scf cycle [Edit on GitHub]  
This keyword cannot be repeated and it expects precisely one real.  
Default value:
1.00000000E002 
INIT_EVAL_OLD {Logical} 

Initialize eigenvalues with previous (old) values. [Edit on GitHub]  
This keyword cannot be repeated and it expects precisely one logical.  
The lone keyword behaves as a switch to
.TRUE. 

Default value:
.TRUE. 
INIT_SUBSPACE {Keyword} 

initial subspace (lcao or random) [Edit on GitHub]  
This keyword cannot be repeated and it expects precisely one keyword.  
Default value:
LCAO 

List of valid keywords:

MIN_NUM_RES {Integer} 

Minimum number of residuals to continue iterative diagonalization process. [Edit on GitHub]  
This keyword cannot be repeated and it expects precisely one integer.  
Default value:
0 
NUM_STEPS {Integer} 

number of steps [Edit on GitHub]  
This keyword cannot be repeated and it expects precisely one integer.  
Default value:
10 
ORTHOGONALIZE {Logical} 

keep basis orthogonal and solve standard eigenvalue problem. [Edit on GitHub]  
This keyword cannot be repeated and it expects precisely one logical.  
The lone keyword behaves as a switch to
.TRUE. 

Default value:
.TRUE. 
RELATIVE_TOLERANCE {Real} 

Relative tolerance for the residual L2 norm. [Edit on GitHub]  
This keyword cannot be repeated and it expects precisely one real.  
Default value:
0.00000000E+000 
RESIDUAL_TOLERANCE {Real} 

Absolute tolerance for the residual L2 norm. [Edit on GitHub]  
This keyword cannot be repeated and it expects precisely one real.  
Default value:
1.00000000E006 
SUBSPACE_SIZE {Integer} 

Size of the variational subspace : this number times the number of bands. [Edit on GitHub]  
This keyword cannot be repeated and it expects precisely one integer.  
Default value:
4 
TYPE {Keyword} 

type of iterative solver) [Edit on GitHub]  
This keyword cannot be repeated and it expects precisely one keyword.  
Default value:
DAVIDSON 

List of valid keywords:

Back to the main page of this manual or the CP2K home page  (Last update: 6.5.2021) 