from atom.model import Atom
from system.model import System
from numpy import array, sqrt, pi
from plotter.plotter import Plotter
#######################MoS2_MONOLAYER_WITH SOC#################################
a = 3.12
c = 3.11
system = System([a / 2. * array([1., sqrt(3), 0.]),
a / 2. * array([- 1., sqrt(3), 0.])])
system.name = 'mos2_mono_eig_vect'
system.atoms = [Atom('Mo', array([0., a / sqrt(3), 0.])),
Atom('S', array([0., 2 * a / sqrt(3), c / 2.])),
Atom('S', array([0., 2 * a / sqrt(3), - c / 2.])),
]
system.spin_multiplier = 2
system.k_points = [array([0., 0., 0.]),
array([pi / a, -pi / sqrt(3) / a, 0]),
array([4 * pi / 3 / a, 0, 0]),
array([0., 0., 0.])]
system.make_k_mesh(100)
system.parameters = {
'S': {
'es': 7.6595,
'ep': -2.1537,
'ed': 8.7689,
'lambda': 0.2129,
},
'Mo': {
'es': 5.5994,
'ep': 6.7128,
from atom.model import Atom
from system.model import System
from numpy import array, sqrt, pi
import time
import matplotlib.pyplot as plt
#############################GRAPHENE###################################
a = 1.
ns = range(1,51,2)
ns_sq = [2 * i ** 2 for i in ns]
ts = []
for N in ns:
tp = time.time()
system = System([N * a / 2. * array([1., sqrt(3), 0.]),
N * a / 2. * array([- 1., sqrt(3), 0.])])
system.name = 'graphene_pz_time_eigvalsh' + str(N)
atoms_lst = []
for i in range(N):
for j in range(N):
atoms_lst.extend([Atom('C', i * system.vectors[0] / N +
j * system.vectors[1] / N +
array([0., a / sqrt(3), 0.])),
Atom('C', i * system.vectors[0] / N +
j * system.vectors[1] / N +
array([0., 2 * a / sqrt(3), 0.]))])
system.atoms = atoms_lst
system.k_points = [array([0., 0., 0.]),
array([pi / a, -pi / sqrt(3) / a, 0]),
array([4 * pi / 3 / a, 0, 0]),
array([0., 0., 0.])]
system.make_k_mesh(32)
from atom.model import Atom
from system.model import System
from numpy import array, sqrt, pi
from plotter.plotter import Plotter
#############################GRAPHENE###################################
a = 1.
system = System([a / 2. * array([1., sqrt(3), 0.]),
a / 2. * array([- 1., sqrt(3), 0.])], mode="with_overlap")
system.name = 'graphene_sp_S'
system.atoms = [Atom('C', array([0., a / sqrt(3), 0.])),
Atom('C', array([0., 2 * a / sqrt(3), 0.])),
]
system.num_of_bands = 4
system.k_points = [array([0., 0., 0.]),
array([pi / a, -pi / sqrt(3) / a, 0]),
array([4 * pi / 3 / a, 0, 0]),
array([0., 0., 0.])]
system.make_k_mesh(100)
system.parameters = {
'C': {
'es': 8.370,
'ep': 0.0,
},
'CC': {
'Vsss': -5.729,
'Vsps': 5.618,
'Vppp': 6.050,
'Vpps': -3.070
}
import time
import matplotlib.pyplot as plt
###########################DIAMOND##############################
a = 1.
ns = range(1, 15, 3)
ncbs = [2 * i ** 3 for i in ns]
ts = []
for N in ns:
tcurr = []
for i in range(1):
tp = time.time()
system = System([N * a / 2. * array([1., 1., 0.]),
N * a / 2. * array([0., 1., 1.]),
N * a / 2. * array([1., 0., 1.])])
system.name = 'diamond_multi' + str(N)
list_of_atoms = []
for i in xrange(N):
for j in xrange(N):
for k in xrange(N):
list_of_atoms.extend([Atom('C', i * system.vectors[0] / N +
j * system.vectors[1] / N +
k * system.vectors[2] / N +
array([0., 0., 0.])),
Atom('C', i * system.vectors[0] / N +
j * system.vectors[1] / N +
k * system.vectors[2] / N +
a / 4. * array([1., 1., 1.]))])
system.atoms = list_of_atoms
system.k_points = [array([pi / a, pi / a, pi / a]),
array([0., 0., 0.]),
from atom.model import Atom
from system.model import System
from numpy import array, sqrt, pi
from plotter.plotter import Plotter
from copy import deepcopy
######################ZigZag_GRAPHENE_ribbon_WITH SOC##########################
a = 1. # C-C bond length
n = 2
system = System([array([0, a * 3, 0.])], mode="standard")
system.name = 'ac_ribbon_SOC_{}_pz'.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([a * sqrt(3), 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.atoms.append(Atom('C', array([0., 0., 0.]) + n * shift_r))
# system.atoms.append(Atom('C', array([0., 2 * a, 0.]) + n * shift_r))
system.spin_multiplier = 2
system.k_points = [array([0., - pi / 3 / a, 0.]),
array([0., 0., 0.]),
array([0., pi / 3 / a, 0]),
]
system.make_k_mesh(150)
