Back to the main page of this manual | Input reference of CP2K version 2023.1 |
CP2K_INPUT /
FORCE_EVAL /
DFT /
SCF /
OUTER_SCF
&OUTER_SCF {Logical} |
|
controls the activation of the outer SCF loop | |
This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.FALSE. |
BISECT_TRUST_COUNT {Integer} |
|
Maximum number of times the same point will be used in bisection, a small number guards against the effect of wrongly converged states. | |
This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
10 |
DIIS_BUFFER_LENGTH {Integer} |
|
Maximum number of DIIS vectors used | |
This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
3 |
EPS_SCF {Real} |
|
The target gradient of the outer SCF variables. Notice that the EPS_SCF of the inner loop also determines the value that can be reached in the outer loop, typically EPS_SCF of the outer loop must be smaller than or equal to EPS_SCF of the inner loop. | |
This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.00000000E-005 |
EXTRAPOLATION_ORDER {Integer} |
|
Number of past states used in the extrapolation of the variables during e.g. MD | |
This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
3 |
MAX_SCF {Integer} |
|
The maximum number of outer loops | |
This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
50 |
OPTIMIZER {Keyword} |
|
Method used to bring the outer loop to a stationary point | |
This keyword cannot be repeated and it expects precisely one keyword. | |
Default value:
NONE |
|
List of valid keywords:
|
STEP_SIZE {Real} |
|
The initial step_size used in the optimizer (currently steepest descent). Note that in cases where a sadle point is sought for (constrained DFT), this can be negative. For Newton and Broyden optimizers, use a value less/higher than the default 1.0 (in absolute value, the sign is not significant) to active an under/overrelaxed optimizer. | |
This keyword cannot be repeated and it expects precisely one real. | |
Default value:
5.00000000E-001 |
TYPE {Keyword} |
|
Specifies which kind of outer SCF should be employed | |
This keyword cannot be repeated and it expects precisely one keyword. | |
Default value:
NONE |
|
List of valid keywords:
|
Back to the main page of this manual or the CP2K home page | (Last update: 31.12.2022) |