Dear Support:
i want to calculate the electron transport for a material with strong spin-orbit coupling
and
i set the exchange-correlation below:
#----------------------------------------
# Exchange-Correlation
#----------------------------------------
exchange_correlation = SOGGA.PBE
-------------------------------------------------------------
# Initial State
# -------------------------------------------------------------
scaled_spins = [
(0, 1.0, 0.0*Degrees, 0.0*Degrees),
(1, 1.0, 0.0*Degrees, 0.0*Degrees),
(2, 1.0, 0.0*Degrees, 0.0*Degrees),
(3, 1.0, 0.0*Degrees, 0.0*Degrees),
(4, 1.0, 0.0*Degrees, 0.0*Degrees),
(5, 1.0, 0.0*Degrees, 0.0*Degrees),
(6, 1.0, 0.0*Degrees, 0.0*Degrees),
(7, 1.0, 0.0*Degrees, 0.0*Degrees),
iv_curve = IVCurve(
configuration=device_configuration,
biases=biases,
energies=numpy.linspace(-2,2,101)*eV,
kpoints=kpoint_grid,
self_energy_calculator=RecursionSelfEnergy(),
energy_zero_parameter=AverageFermiLevel,
infinitesimal=1e-06*eV,
selfconsistent_configurations_filename_prefix="ivcurve_selfconsistent_configuration_",
log_filename_prefix="ivcurve_"
)
but the results seems no spin-polarized effect, see the attachment. so I am wondering it is possible to calculate the electron transport under spin-orbit coupling?
