I tried calculating transmission spectrum for a all silicon gated p-i-n device.Slater koster calculations for the device got converged . I have used Neumann boundary conditions along the direction where the gate is defined and periodic boundary conditions along the thickness of the device(x-direction).I have used Bassani.Si_Basis set. Transmission spectrum parameters are below
# -------------------------------------------------------------
# Transmission spectrum
# -------------------------------------------------------------
transmission_spectrum = TransmissionSpectrum(
configuration=device_configuration,
energies=numpy.linspace(-2,2,101)*eV,
kpoints=MonkhorstPackGrid(3,3),
energy_zero_parameter=AverageFermiLevel,
infinitesimal=1e-06*eV,
self_energy_calculator=KrylovSelfEnergy(),
)
calculations get stuck in transmission spectrum on moving to next line(line after "calculating transmission spectrum") and no sign of any further progress is seen even after a very long time.Could you help me rectify the reason for this .
+------------------------------------------------------------------------------+
| |
| Transmission Spectrum Analysis |
| |
+------------------------------------------------------------------------------+
|--------------------------------------------------|
Calculating Transmission : ==================================================