Back to the main page of this manual | Input reference of CP2K version 2023.1 (Development Version) |
CP2K_INPUT /
MOTION /
BAND /
OPTIMIZE_BAND /
DIIS
CHECK_DIIS {Logical} |
|
Performs a series of checks on the DIIS solution in order to accept the DIIS step. If set to .FALSE. the only check performed is that the angle between the DIIS solution and the reference vector is less than Pi/2. Can be useful if many DIIS steps are rejected. [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. |
MAX_SD_STEPS {Integer} |
|
Specify the maximum number of SD steps to perform before switching on DIIS (the minimum number will always be equal to N_DIIS). [Edit on GitHub] | |
This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
1 |
MAX_STEPS {Integer} |
|
Specify the maximum number of optimization steps [Edit on GitHub] | |
This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
100 |
MAX_STEPSIZE {Real} |
|
Maximum stepsize used for the line search, sometimes this parametercan be reduced to stabilize the LS for particularly difficult initial geometries [Edit on GitHub] | |
This keyword cannot be repeated and it expects precisely one real. | |
Default value:
2.00000000E+000 |
NO_LS {Logical} |
|
Does not perform LS during SD. Useful in combination with a proper STEPSIZE for particularly out of equilibrium starting geometries. [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:
.FALSE. |
NP_LS {Integer} |
|
Number of points used in the line search SD. [Edit on GitHub] | |
This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
2 |
N_DIIS {Integer} |
|
Number of history vectors to be used with DIIS [Edit on GitHub] | |
This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
7 |
|
Alias names for this keyword: NDIIS |
STEPSIZE {Real} |
|
Initial stepsize used for the line search, sometimes this parametercan be reduced to stabilize DIIS [Edit on GitHub] | |
This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.00000000E+000 |
Back to the main page of this manual or the CP2K home page | (Last update: 31.5.2023) |