def get_structure(self, name, elements, a=None, c=None, l=None): # Check number of elements if name[:3] in ['fcc', 'hcp']: if len(elements) != 1: raise ValueError("Tuple of elements must be of length one") if name[:3] in ['l12', 'l10'] or name[:2] == 'B2': if len(elements) != 2: raise ValueError("Tuple of elements must be of length two") # Get lattice constants if a is None: if name[:2] == 'B2': a = self.get_lattice_constant_a(name[:2], elements) elif name[:3] in ['fcc', 'hcp', 'bcc', 'l12', 'l10']: a = self.get_lattice_constant_a(name[:3], elements) if c is None: if name[:3] in ['hcp', 'l10']: c = self.get_lattice_constant_c(name[:3], elements) # Get size if name in ['fcc', 'hcp', 'bcc', 'l12', 'l10', 'B2']: size = self.properties[name + '_size'] elif name in ['fcc100', 'fcc111', 'hcp0001']: size = self.properties[name + '_size'][:2] + (l, ) # Make structure if name == 'fcc': atoms = FaceCenteredCubic(symbol=elements[0], size=size, latticeconstant=a) elif name == 'hcp': atoms = HexagonalClosedPacked(symbol=elements[0], size=size, directions=[[2, -1, -1, 0], [0, 1, -1, 0], [0, 0, 0, 1]], latticeconstant=(a, c)) elif name == 'bcc': atoms = BodyCenteredCubic(symbol=elements[0], size=size, latticeconstant=a) elif name == 'B2': atoms = B2(symbol=elements, size=size, latticeconstant=a) elif name == 'l12': atoms = L1_2(symbol=elements, size=size, latticeconstant=a) elif name == 'l10': atoms = L1_0(symbol=elements, size=size, latticeconstant=(a, c)) elif name == 'fcc100': atoms = fcc100(symbol=elements[0], size=size, a=a, vacuum=10.0) elif name == 'fcc111': atoms = fcc111(symbol=elements[0], size=size, a=a, vacuum=10.0, orthogonal=True) elif name == 'hcp0001': atoms = hcp0001(symbol=elements[0], size=size, a=a, c=c, vacuum=10.0, orthogonal=True) elif name == 'hcp1010A': raise ValueError("Structure '%s' not supported" % (name, )) atoms = None elif name == 'hcp1010B': raise ValueError("Structure '%s' not supported" % (name, )) atoms = None elif name == 'l12100': n = (l + 1) / 2 atoms = L1_2(symbol=elements, size=(8, 8, n), latticeconstant=a) atoms.set_pbc([True, True, False]) # Remove layers atoms = atoms[atoms.get_positions()[:, 2] > 0.1 * a] # Set vacuum atoms.center(axis=2, vacuum=10.0) elif name == 'l12111': if l % 3 == 0: n = l / 3 c = 0 else: n = l / 3 + 1 c = 3 - l % 3 atoms = L1_2( symbol=elements, size=(8, 4, n), #directions=[[1,-1,0],[1,0,-1],[1,1,1]], latticeconstant=a) directions=[[1, -1, 0], [1, 1, -2], [1, 1, 1]], latticeconstant=a) atoms.set_pbc([True, True, False]) # Wrap positions scpos = atoms.get_scaled_positions() scpos[scpos > (1.0 - 1e-12)] = 0.0 atoms.set_scaled_positions(scpos) # Remove layers if c > 0: atoms = atoms[atoms.get_positions()[:, 2] > (c - 0.5) * a / np.sqrt(3.0)] # Set vacuum atoms.center(axis=2, vacuum=10.0) else: raise ValueError("Structure '%s' not supported" % (name, )) return atoms