############################################################################### # HDNNP for water H2O ############################################################################### # Length unit : Bohr # Energy unit : Ha # Reference method: RPBE-D3 ############################################################################### ############################################################################### # DATA SET NORMALIZATION ############################################################################### # This section was automatically added by nnp-norm. mean_energy -2.5521343547039809E+01 conv_energy 2.4265748255366972E+02 conv_length 5.8038448995319847E+00 ############################################################################### ############################################################################### # GENERAL NNP SETTINGS ############################################################################### # These keywords are (almost) always required. number_of_elements 2 # Number of elements. elements H O # Specification of elements. #atom_energy H -0.45890771 # Free atom reference energy (H). #atom_energy O -74.94518524 # Free atom reference energy (O). cutoff_type 2 # Cutoff type. scale_symmetry_functions # Scale all symmetry functions with min/max values. #scale_symmetry_functions_sigma # Scale all symmetry functions with sigma. scale_min_short 0.0 # Minimum value for scaling. scale_max_short 1.0 # Maximum value for scaling. center_symmetry_functions # Center all symmetry functions, i.e. subtract mean value. global_hidden_layers_short 2 # Number of hidden layers. global_nodes_short 25 25 # Number of nodes in each hidden layer. global_activation_short t t l # Activation function for each hidden layer and output layer. #normalize_nodes # Normalize input of nodes. ############################################################################### # SYMMETRY FUNCTIONS ############################################################################### # Radial symmetry function (type 2): #symfunction_short 2 # Narrow Angular symmetry function (type 3): #symfunction_short 3 # Wide Angular symmetry function (type 9): #symfunction_short 9 # radial H H symfunction_short H 2 H 0.001 0.0 12.00 symfunction_short H 2 H 0.01 0.0 12.00 symfunction_short H 2 H 0.03 0.0 12.00 symfunction_short H 2 H 0.06 0.0 12.00 symfunction_short H 2 H 0.15 1.9 12.00 symfunction_short H 2 H 0.30 1.9 12.00 symfunction_short H 2 H 0.60 1.9 12.00 symfunction_short H 2 H 1.50 1.9 12.00 # radial H O / O H symfunction_short H 2 O 0.001 0.0 12.00 symfunction_short H 2 O 0.01 0.0 12.00 symfunction_short H 2 O 0.03 0.0 12.00 symfunction_short H 2 O 0.06 0.0 12.00 symfunction_short H 2 O 0.15 0.9 12.00 symfunction_short H 2 O 0.30 0.9 12.00 symfunction_short H 2 O 0.60 0.9 12.00 symfunction_short H 2 O 1.50 0.9 12.00 symfunction_short O 2 H 0.001 0.0 12.00 symfunction_short O 2 H 0.01 0.0 12.00 symfunction_short O 2 H 0.03 0.0 12.00 symfunction_short O 2 H 0.06 0.0 12.00 symfunction_short O 2 H 0.15 0.9 12.00 symfunction_short O 2 H 0.30 0.9 12.00 symfunction_short O 2 H 0.60 0.9 12.00 symfunction_short O 2 H 1.50 0.9 12.00 # radial O O symfunction_short O 2 O 0.001 0.0 12.00 symfunction_short O 2 O 0.01 0.0 12.00 symfunction_short O 2 O 0.03 0.0 12.00 symfunction_short O 2 O 0.06 0.0 12.00 symfunction_short O 2 O 0.15 4.0 12.00 symfunction_short O 2 O 0.30 4.0 12.00 symfunction_short O 2 O 0.60 4.0 12.00 symfunction_short O 2 O 1.50 4.0 12.00 # angular symfunction_short H 3 O H 0.2 1.0 1.0 12.00000 symfunction_short O 3 H H 0.07 1.0 1.0 12.00000 symfunction_short H 3 O H 0.07 1.0 1.0 12.00000 symfunction_short O 3 H H 0.07 -1.0 1.0 12.00000 symfunction_short H 3 O H 0.07 -1.0 1.0 12.00000 symfunction_short O 3 H H 0.03 1.0 1.0 12.00000 symfunction_short H 3 O H 0.03 1.0 1.0 12.00000 symfunction_short O 3 H H 0.03 -1.0 1.0 12.00000 symfunction_short H 3 O H 0.03 -1.0 1.0 12.00000 symfunction_short O 3 H H 0.01 1.0 4.0 12.00000 symfunction_short H 3 O H 0.01 1.0 4.0 12.00000 symfunction_short O 3 H H 0.01 -1.0 4.0 12.00000 symfunction_short H 3 O H 0.01 -1.0 4.0 12.00000 symfunction_short O 3 O H 0.03 1.0 1.0 12.00000 symfunction_short O 3 O H 0.03 -1.0 1.0 12.00000 symfunction_short O 3 O H 0.001 1.0 4.0 12.00000 symfunction_short O 3 O H 0.001 -1.0 4.0 12.00000 symfunction_short H 3 O O 0.03 1.0 1.0 12.00000 symfunction_short H 3 O O 0.03 -1.0 1.0 12.00000 symfunction_short H 3 O O 0.001 1.0 4.0 12.00000 symfunction_short H 3 O O 0.001 -1.0 4.0 12.00000 symfunction_short O 3 O O 0.03 1.0 1.0 12.00000 symfunction_short O 3 O O 0.03 -1.0 1.0 12.00000 symfunction_short O 3 O O 0.001 1.0 4.0 12.00000 symfunction_short O 3 O O 0.001 -1.0 4.0 12.00000