Hi:
i want to calculate the local_density_of_states of the structure that one fe atom adsorb on the graphene nanoribbon
part of my script is as follows:
local_density_of_states = calculateLocalDensityOfStates(
self_consistent_calculation = scf,
energy = 0.0*electronVolt,
quantum_number = ((0.0,0.0),Spin.Up),
green_function_infinitesimal = 1.0e-5*electronVolt
)
if processIsMaster(): file.addToSample(local_density_of_states, 'twoprobe_configuration', 'Local Density Of States')
local_density_of_states_1 = calculateLocalDensityOfStates(
self_consistent_calculation = scf,
energy = 0.0*electronVolt,
quantum_number = ((0.0,0.0),Spin.Down),
green_function_infinitesimal = 1.0e-5*electronVolt
)
if processIsMaster(): file.addToSample(local_density_of_states_1, 'twoprobe_configuration', 'Local Density Of States 1')
but i were been told that:NLValueError:One of or more atoms has a different number of orbitals.
how can i do ,if i want to calculate the LDOS of fermi energy?
what dose the quantum_number in "quantum_number = ((0.0,0.0),Spin.Down)"mean? dose it mean at a certain k point ,a certain energy such as fermi energy,the density_of_states of spin down state?or it means a series of k points?