Atom("C", array([0.0, 2 * a, 0.0])), ] four_atoms_cell = deepcopy(system.atoms) shift_r = array([0.0, 3.0 * a, 0.0]) for i in range(1, n): for atom in four_atoms_cell: new_atom = deepcopy(atom) new_atom.r = new_atom.r + i * shift_r system.atoms.append(new_atom) system.spin_multiplier = 1 system.k_points = [array([-pi / sqrt(3) / a, 0.0, 0.0]), array([0.0, 0.0, 0.0]), array([pi / sqrt(3) / a, 0, 0])] system.make_k_mesh(150) system.parameters = { "C": {"ep": 1.2057, "ed": 24.1657, "lambda": 0.001}, "CC": {"Vppp": -3.26, "Vpps": 0.0, "Vpds": 0.0, "Vpdp": 2.4, "Vdds": 0.0, "Vddp": 3.6, "Vddd": -7.4}, } for i in xrange(len(system.atoms)): system.atoms[i].orbitals = ["pz"] # ,'dxy', 'dyz', 'dxz', 'dx2-y2', 'dz2'] system.just_do_main_magic() lst = system.find_indeces_for_ldos(atom_idx=0) print lst plt = Plotter(system.name) plt.plot_energy_bands_from_file() doser = LDOSCalculator(1, system.name, 200, 0, indeces_list=lst) doser.f()
'CC': { 'Vsss': - 6.7, 'Vsps': 5.5, 'Vpps': 5.1, 'Vppp': -3.1, } } system.s_parameters = { 'C': { 'es': 1., 'ep': 1., 'lambda': 0., }, 'CC': { 'Vsss': 0.2, 'Vsps': - 0.1, 'Vpps': - 0.15, 'Vppp': 0.12, } } for i in xrange(len(system.atoms)): system.atoms[i].orbitals = ['s', 'px', 'py', 'pz', ] system.just_do_main_magic() plotter = Plotter(system.name) plotter.plot_energy_bands_from_file()