ACCURACY | |
ACCURACY 0.00001 | |
Final accuracy requested in optimization (RHOEND) | |
This optional keyword expects a real. Default value: 9.9999999999999995E-07 | |
STEP_SIZE | |
STEP_SIZE 0.005 | |
Initial step size for search algorithm (RHOBEG) | |
This optional keyword expects a real. Default value: 5.0000000000000001E-03 | |
MAX_FUN | |
MAX_FUN 1000 | |
Maximum number of function evaluations | |
This optional keyword expects an integer. Default value: 5000 | |
WEIGHT_POT_VIRTUAL | |
WEIGHT_POT_VIRTUAL 1.0 | |
Weight for virtual states in pseudopotential optimization | |
This optional keyword expects a real. Default value: 1.0000000000000000E-02 | |
WEIGHT_POT_SEMICORE | |
WEIGHT_POT_SEMICORE 1.0 | |
Weight for semi core states in pseudopotential optimization | |
This optional keyword expects a real. Default value: 1.0000000000000000E+01 | |
WEIGHT_POT_VALENCE | |
WEIGHT_POT_VALENCE 1.0 | |
Weight for valence states in pseudopotential optimization | |
This optional keyword expects a real. Default value: 1.0000000000000000E+02 | |
WEIGHT_POT_NODE | |
WEIGHT_POT_NODE 1.0 | |
Weight for node mismatch in pseudopotential optimization | |
This optional keyword expects a real. Default value: 1.0000000000000000E+03 | |
WEIGHT_ELECTRON_CONFIGURATION | |
WEIGHT_ELECTRON_CONFIGURATION 1.0 0.1 ... | |
Weight for different electronic states in optimization | |
This optional keyword expects a list of reals. Default value: 1.0000000000000000E+00 | |
WEIGHT_METHOD | |
WEIGHT_METHOD 1.0 0.1 ... | |
Weight for different methods in optimization | |
This optional keyword expects a list of reals. Default value: 1.0000000000000000E+00 |