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])