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General Questions and Answers / Re: how can I get the results from the .nc file?
« on: August 2, 2009, 10:32 »
thank you !
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for voltage in numpy.arange(0.0, 5.01, 0.1):please check it. thank you !
two_probe_method = TwoProbeMethod(
electrode_parameters = (left_electrode_parameters,right_electrode_parameters),
exchange_correlation_type = exchange_correlation_type,
iteration_mixing_parameters = iteration_mixing_parameters,
electron_density_parameters = electron_density_parameters,
basis_set_parameters = basis_set_parameters,
iteration_control_parameters = iteration_control_parameters,
energy_contour_integral_parameters = energy_contour_integral_parameters,
two_center_integral_parameters = two_center_integral_parameters,
electrode_voltages = (voltage, 0)*Volt,
algorithm_parameters = two_probe_algorithm_parameters
)
runtime_parameters = runtimeParameters(
verbosity_level = 10,
checkpoint_filename = 'C:/Users/617/Desktop/lih2li1_%g.nc' %voltage
)
if processIsMaster(): nlPrint(voltage)
# Using initial density from self consistent calculation
scf = executeSelfConsistentCalculation(
twoprobe_configuration,
two_probe_method,
initial_calculation = scf,
runtime_parameters = runtime_parameters
)
######################################################################
# Calculate physical properties
######################################################################
current = calculateCurrent(
self_consistent_calculation = scf,
brillouin_zone_integration_parameters = brillouinZoneIntegrationParameters((1, 1)),
green_function_infinitesimal = 1.0e-5*electronVolt,
number_of_points = 100
)
if processIsMaster(): print "Voltage: %g V, Current: %g A" % (voltage.inUnitsOf(Volt), current.inUnitsOf(Ampere))
if processIsMaster(): file.addToSample(current, 'twoprobe_configuration', 'Current at %g V bias' % voltage)