/
diamond_check.py
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/
diamond_check.py
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from atom.model import Atom
from system.model import System
from numpy import array, pi
from plotter.plotter import Plotter
###########################DIAMOND##############################
a = 1.
system = System([a / 2. * array([1., 1., 0.]),
a / 2. * array([0., 1., 1.]),
a / 2. * array([1., 0., 1.])],
name='diamond_sp', mode="standard")
system.atoms = [Atom('C', array([0., 0., 0.])),
Atom('C', a / 4. * array([1., 1., 1.])),
]
system.k_points = [array([pi / a, pi / a, pi / a]),
array([0., 0., 0.]),
array([0., 2 * pi / a, 0.]),
array([pi / 2 / a, 2 * pi / a, pi / 2 / a]),
array([0., 0., 0.]), ]
system.make_k_mesh(150)
system.parameters = {
'C': {
'es': 0,
'ep': 7.4,
},
'CC': {
'Vsss': -3.8,
'Vsps': 4.44,#10.25 * sqrt(3) / 4.,
'Vppp': -1.325,
'Vpps': 4.9
}
}
for i in xrange(len(system.atoms)):
system.atoms[i].orbitals = ['s', 'px', 'py', 'pz']
#
# system.just_do_main_magic()
# plt = Plotter(system.name)
# plt.plot_energy_bands_from_file()