| Back to the main page of this manual | Input reference of CP2K version 2.5.1 (Revision svn:13632) |
| ACCURACY {Real} | |
| Final accuracy requested in optimization (RHOEND) | |
| This keyword cannot be repeated and it expects precisely one real. | |
| Default value: 1.00000000E-06 |
| MAX_FUN {Integer} | |
| Maximum number of function evaluations | |
| This keyword cannot be repeated and it expects precisely one integer. | |
| Default value: 5000 |
| 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+00 |
| 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-03 |
| 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-03 |
| 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-05 |
| 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-03 |
| 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+00 |
| 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+00 |
| 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+03 |
| 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+00 |
| 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+02 |
| 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-02 |
| 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+00 |
| Back to the main page of this manual or the CP2K home page | (Last update: 29.10.2015) |