},
'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()
system.s_parameters = {
'S': {
'es': 1.,
'ep': 1.,
'ed': 1.,
'lambda': 0,
},
'Mo': {
'es': 1.,
'ep': 1.,
'ed': 1.,
'lambda': 0,
},
'SMo': {
'Vsss': 0.0294,
'Vsps': 0.1042,
'Vpps': - 0.1865,
'Vppp': 0.0303,
'Vsds': - 0.0480,
'Vpds': 0.0942,
'Vpdp': 0.0132,
'Vdds': 0.0273,
'Vddp': 0.1940,
'Vddd': 0.1261,
},
'MoS': {
'Vsss': 0.0294,
'Vsps': 0.1765,
'Vpps': - 0.1865,
'Vppp': 0.0303,
'Vsds': - 0.1432,
'Vpds': 0.2002,
'Vpdp': - 0.2435,
'Vdds': 0.0273,
'Vddp': 0.1940,
'Vddd': 0.1261,
},
'SS': {
'Vsss': - 0.0532,
'Vsps': 0.0240,
'Vpps': 0.0478,
'Vppp': - 0.0104,
'Vsds': 0.0946,
'Vpds': 0.0724,
'Vpdp': 0.0772,
'Vdds': 0.1849,
'Vddp': 0.0429,
'Vddd': - 0.0333,
},
'MoMo': {
'Vsss': - 0.0575,
'Vsps': 0.0057,
'Vpps': 0.0296,
'Vppp': 0.0946,
'Vsds': - 0.1082,
'Vpds': 0.0212,
'Vpdp': - 0.0448,
'Vdds': - 0.0216,
'Vddp': - 0.0285,
'Vddd': 0.0432,
}
}
'ep': 0.0,
},
'CC': {
'Vsss': -5.729,
'Vsps': 5.618,
'Vppp': 6.050,
'Vpps': -3.070
}
}
system.s_parameters = {
'C': {
'es': 1.,
'ep': 1.,
'ed': 1.,
'lambda': 0,
},
'CC': {
'Vsss': 0.102,
'Vsps': - 0.171,
'Vppp': -0.377,
'Vpps': 0.070
}
}
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()
