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()
system.k_mesh.append(array([kx, ky, 0.]))
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(orbital='d')
print lst
plt = Plotter(system.name)
plt.plot_energy_bands_from_file()
doser = LDOSCalculator(system.dim, system.name, 500, 0, indeces_list=lst)
doser.f()
