Hi, I know if at some bias point for example at 0.4v, the calculation did not convergence, I can try some setting such as damping_factor.
i don how to write the script to reset these parameters.where to add the resetting parameter?
i read a convergence zero bias hdf5 file as a start point
path = './test-t-relax.hdf5'
configuration = nlread(path, object_id='DeviceConfiguration_0')[0]
# -------------------------------------------------------------
# IV Curve
# -------------------------------------------------------------
biases = [0.000000, 0.100000, 0.200000, 0.300000, 0.400000, 0.500000,
0.600000, 0.700000, 0.800000, 0.900000, 1.000000, 1.100000,
1.200000]*Volt
kpoint_grid = MonkhorstPackGrid()
iv_curve = IVCurve(
configuration=configuration,
biases=biases,
energies=numpy.linspace(-3,3,301)*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_"
)
nlsave('iv-t.hdf5', iv_curve)
