Author Topic: how to reset some parameters after ivcurve calculation not convergence  (Read 34 times)

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Offline njuxyh

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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)

Online Petr Khomyakov

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The damping factor is set in the iteration control parameters in the Calculator, see https://docs.quantumatk.com/manual/Types/IterationControlParameters/IterationControlParameters.html.