| Back to the main page of this manual | Input reference of CP2K version 9.1 |
CP2K_INPUT /
FORCE_EVAL /
DFT /
LS_SCF /
CURVY_STEPSFILTER_FACTOR {Real} |
|
| Allows to set a separate EPS_FILTER in the newton iterations. The new EPS is EPS_FILTER*FILTER_FACTOR. | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.00000000E+000 |
FILTER_FACTOR_SCALE {Real} |
|
| Allows for dynamic EPS_FILTER. Updates the filter factor every SCF-Newton step by FILTER_FACTOR=FILTER_FACTOR*FILTER_FACTOR_SCALE | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.00000000E+000 |
LINE_SEARCH {Keyword} |
|
| Line serch type used in the curvy_setp optimization. | |
| This keyword cannot be repeated and it expects precisely one keyword. | |
Default value:
3POINT |
|
List of valid keywords:
|
MIN_FILTER {Real} |
|
| Lowest EPS_FILTER in dynamic filtering. Given as multiple of EPS_FILTER: EPS_FILTER_MIN=EPS_FILTER*MIN_FILTER | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.00000000E+000 |
MIN_HESSIAN_SHIFT {Real} |
|
| Minimal eigenvalue shift for the Hessian in the Newton iteration. Useful for small band gap systems (0.5-1.0 recommended). | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
0.00000000E+000 |
N_BCH_HISTORY {Integer} |
|
| Number of stored matrices in the Baker-Campbell-Hausdorff series. Reduces the BCH evaluation during line search but can be memory intense. | |
| This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
7 |
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