| Back to the main page of this manual | Input reference of CP2K version 2023.1 |
CP2K_INPUT /
ATOM /
POWELLACCURACY {Real} |
|
| Final accuracy requested in optimization (RHOEND) | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.00000000E-006 |
MAX_FUN {Integer} |
|
| Maximum number of function evaluations | |
| This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
5000 |
MAX_INIT {Integer} |
|
| Maximum number of re-initialization of Powell method | |
| This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
1 |
NOOPT_NLCC {Logical} |
|
| Don't optimize NLCC parameters. | |
| This keyword cannot be repeated and it expects precisely one logical. | |
Default value:
.FALSE. |
PREOPT_NLCC {Logical} |
|
| Optimize NLCC parameters by fitting core charge density. | |
| This keyword cannot be repeated and it expects precisely one logical. | |
Default value:
.FALSE. |
RCOV_MULTIPLICATION {Real} |
|
| Multiply Rcov integration limit for charge conservation | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.00000000E+000 |
SEMICORE_LEVEL {Real} |
|
| Energy at which to consider a full shell as semicore | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.00000000E+000 |
|
Default unit:
[hartree]
|
STEP_SIZE {Real} |
|
| Initial step size for search algorithm (RHOBEG) | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
5.00000000E-003 |
STEP_SIZE_SCALING {Real} |
|
| Scaling of Step Size on re-initialization of Powell method | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
7.50000000E-001 |
TARGET_DELTA_ENERGY {Real} |
|
| Target accuracy for energy differences in pseudopotential optimization | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.00000000E-004 |
|
Default unit:
[hartree]
|
TARGET_POT_SEMICORE {Real} |
|
| Target accuracy for semicore state eigenvalues in pseudopotential optimization | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.00000000E-003 |
|
Default unit:
[hartree]
|
TARGET_POT_VALENCE {Real} |
|
| Target accuracy for valence state eigenvalues in pseudopotential optimization | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.00000000E-005 |
|
Default unit:
[hartree]
|
TARGET_POT_VIRTUAL {Real} |
|
| Target accuracy for virtual state eigenvalues in pseudopotential optimization | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.00000000E-003 |
|
Default unit:
[hartree]
|
TARGET_PSIR0 {Real} |
|
| Minimum value for the wavefunctions at r=0 (only occupied states) Value=0 means keeping wfn(r=0)=0 | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
0.00000000E+000 |
WEIGHT_DELTA_ENERGY {Real} |
|
| Weight for energy differences in pseudopotential optimization | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.00000000E+000 |
WEIGHT_ELECTRON_CONFIGURATION {Real} ... |
|
| Weight for different electronic states in optimization | |
| This keyword cannot be repeated and it expects a list of reals. | |
Default value:
1.00000000E+000 |
WEIGHT_METHOD {Real} ... |
|
| Weight for different methods in optimization | |
| This keyword cannot be repeated and it expects a list of reals. | |
Default value:
1.00000000E+000 |
WEIGHT_POT_NODE {Real} |
|
| Weight for node mismatch in pseudopotential optimization | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.00000000E+000 |
WEIGHT_POT_SEMICORE {Real} |
|
| Weight for semi core states in pseudopotential optimization | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.00000000E+000 |
WEIGHT_POT_VALENCE {Real} |
|
| Weight for valence states in pseudopotential optimization | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.00000000E+000 |
WEIGHT_POT_VIRTUAL {Real} |
|
| Weight for virtual states in pseudopotential optimization | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.00000000E+000 |
WEIGHT_PSIR0 {Real} |
|
| Weight for the wavefunctions at r=0 (only occupied states) | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
0.00000000E+000 |
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