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| ACCURACY 0.00001 | |
| Final accuracy requested in optimization (RHOEND) | |
| This optional keyword cannot be repeated and it expects precisely one real. | |
| Default value: 1.00000000E-06 |
| MAX_FUN 1000 | |
| Maximum number of function evaluations | |
| This optional keyword cannot be repeated and it expects precisely one integer. | |
| Default value: 5000 |
| RCOV_MULTIPLICATION 1.10 | |
| Multiply Rcov integration limit for charge conservation | |
| This optional keyword cannot be repeated and it expects precisely one real. | |
| Default value: 1.00000000E+00 |
| STEP_SIZE 0.005 | |
| Initial step size for search algorithm (RHOBEG) | |
| This optional keyword cannot be repeated and it expects precisely one real. | |
| Default value: 5.00000000E-03 |
| TARGET_POT_SEMICORE 0.01 | |
| Target accuracy for semicore state eigenvalues in pseudopotential optimization | |
| This optional keyword cannot be repeated and it expects precisely one real. | |
| Default value: 1.00000000E-03 |
| TARGET_POT_VALENCE 0.0001 | |
| Target accuracy for valence state eigenvalues in pseudopotential optimization | |
| This optional keyword cannot be repeated and it expects precisely one real. | |
| Default value: 1.00000000E-05 |
| TARGET_POT_VIRTUAL 0.0001 | |
| Target accuracy for virtual state eigenvalues in pseudopotential optimization | |
| This optional keyword cannot be repeated and it expects precisely one real. | |
| Default value: 1.00000000E-03 |
| WEIGHT_ELECTRON_CONFIGURATION 1.0 0.1 ... | |
| Weight for different electronic states in optimization | |
| This optional keyword cannot be repeated and it expects a list of reals. | |
| Default value: 1.00000000E+00 |
| WEIGHT_METHOD 1.0 0.1 ... | |
| Weight for different methods in optimization | |
| This optional keyword cannot be repeated and it expects a list of reals. | |
| Default value: 1.00000000E+00 |
| WEIGHT_POT_NODE 1.0 | |
| Weight for node mismatch in pseudopotential optimization | |
| This optional keyword cannot be repeated and it expects precisely one real. | |
| Default value: 1.00000000E+03 |
| WEIGHT_POT_SEMICORE 1.0 | |
| Weight for semi core states in pseudopotential optimization | |
| This optional keyword cannot be repeated and it expects precisely one real. | |
| Default value: 1.00000000E+00 |
| WEIGHT_POT_VALENCE 1.0 | |
| Weight for valence states in pseudopotential optimization | |
| This optional keyword cannot be repeated and it expects precisely one real. | |
| Default value: 1.00000000E+02 |
| WEIGHT_POT_VIRTUAL 1.0 | |
| Weight for virtual states in pseudopotential optimization | |
| This optional keyword cannot be repeated and it expects precisely one real. | |
| Default value: 1.00000000E-02 |
| WEIGHT_PSIR0 0.01 | |
| Weight for the wavefunctions at r=0 (only occupied states) | |
| This optional 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: 3.9.2012) |