def __init__(self, symbols=['Si'], a0=5.431, cell_type='cubic'): SimulationCell.__init__(self) cell_initializers = {} cell_initializers['cubic'] = self.initialize_cubic_cell cell_initializers['primitive'] = self.initialize_primitive_cell cell_initializers[cell_type](symbol=symbols[0], a0=a0)
def __init__(self, symbols=['Ni'], a=3.52): assert isinstance(symbols, list) assert len(symbols) == 1 SimulationCell.__init__(self) self.H = np.array([[a, 0, 0], [0, a, 0], [0, 0, a]]) self.add_atom(symbol=symbols[0], position=[0.0, 0.0, 0.0]) self.add_atom(symbol=symbols[0], position=[0.5, 0.5, 0.5])
def __init__(self, symbols=['Pb'], a=5.8315, c=3.1814): assert isinstance(symbols, list) assert len(symbols) == 1 SimulationCell.__init__(self) self.H = np.array([[a, 0, 0], [0, a, 0], [0, 0, c]]) self.add_atom(symbol=symbols[0], position=[0., 0., 0.]) self.add_atom(symbol=symbols[0], position=[0.5, 0.0, 0.75]) self.add_atom(symbol=symbols[0], position=[0.5, 0.5, 0.5]) self.add_atom(symbol=symbols[0], position=[0.0, 0.5, 0.25])