Back to the main page of this manual | Input reference of CP2K version 8.2 |
CP2K_INPUT /
FORCE_EVAL /
DFT /
ALMO_SCF /
XALMO_OPTIMIZER_PCG /
XALMO_NEWTON_PCG_SOLVER
EPS_ERROR {Real} |
|
Target value of the MAX norm of the error | |
This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.00000000E-005 |
EPS_ERROR_EARLY {Real} |
|
Target value of the MAX norm of the error for truncated SCF (e.g. Langevin-corrected MD). Negative values mean that this keyword is not used. | |
This keyword cannot be repeated and it expects precisely one real. | |
Default value:
-1.00000000E+000 |
MAX_ITER {Integer} |
|
Maximum number of iterations | |
This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
20 |
MAX_ITER_EARLY {Integer} |
|
Maximum number of iterations for truncated SCF (e.g. Langevin-corrected MD). Negative values mean that this keyword is not used. | |
This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
-1 |
MAX_ITER_OUTER_LOOP {Integer} |
|
Maximum number of iterations in the outer loop. Use the outer loop to update the preconditioner and reset the conjugator. This can speed up convergence significantly. | |
This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
0 |
PRECONDITIONER {Keyword} |
|
Select a preconditioner for the conjugate gradient optimization | |
This keyword cannot be repeated and it expects precisely one keyword. | |
Default value:
DEFAULT |
|
List of valid keywords:
|
Back to the main page of this manual or the CP2K home page | (Last update: 14.12.2021) |