| Back to the main page of this manual | Input reference of CP2K version 2023.1 |
CP2K_INPUT /
FORCE_EVAL /
PW_DFT /
MIXERBETA {Real} |
|
| Mixing parameter | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
7.00000000E-001 |
BETA0 {Real} |
|
| Mixing ratio in case of initial linear mixing | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.50000000E-001 |
BETA_SCALING_FACTOR {Real} |
|
| Scaling factor for mixing parameter | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.00000000E+000 |
LINEAR_MIX_RMS_TOL {Real} |
|
| RMS tolerance above which the linear mixing is triggered | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.00000000E+006 |
MAX_HISTORY {Integer} |
|
| Number of history steps for Broyden-type mixers | |
| This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
8 |
TYPE {Keyword} |
|
| Type of the mixer. | |
| This keyword cannot be repeated and it expects precisely one keyword. | |
Default value:
LINEAR |
|
List of valid keywords:
|
USE_HARTREE {Logical} |
|
| Use Hartree potential in the inner() product for residuals | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.TRUE. |
| Back to the main page of this manual or the CP2K home page | (Last update: 31.12.2022) |