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graphene_zz_ribbons_ldos.py
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graphene_zz_ribbons_ldos.py
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from atom.model import Atom
from system.model import System
from numpy import array, sqrt, pi
from plotter.plotter import Plotter
from dos.dos_calculator import DOSCalculator, LDOSCalculator
from copy import deepcopy
######################ZigZag_GRAPHENE_ribbon_WITH DOS##########################
a = 1. # C-C bond length
n = 5
system = System([array([a * sqrt(3), 0., 0.])], mode="with_vectors",
name='zz_ribbon_{}_pz_ldos'.format(n))
system.atoms = [Atom('C', array([0., 0., 0.])),
Atom('C', array([a * sqrt(3) / 2., a / 2., 0.])),
Atom('C', array([a * sqrt(3) / 2., 3 * a / 2., 0.])),
Atom('C', array([0., 2 * a, 0.])),
]
four_atoms_cell = deepcopy(system.atoms)
shift_r = array([0., 3. * a, 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.]),
array([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()