Dear QuantumWise staff:
i use the script to calculate TE, the script is as follow:
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# Define input and output NetCDF files here
scf_filename = "/home/zwk/New/SY12C/SY12C-scf%g.nc"
analysis_filename = "/home/zwk/New/SY12C/SY12C-TE.nc"
biases = [0., 0.1, 0.2, 0.3, 0.4, 0.5, 0.6, 0.7, 0.8, 0.9, 1, 1.1, 1.2, 1.3, 1.4, 1.5, 1.6, 1.7, 1.8, 1.9, 2]
# Read configurations from NetCDF files
configurations = [ ]
for bias in biases:
configurations.append(nlread(scf_filename % bias, DeviceConfiguration)[0])
biases = [float(conf.calculator().electrodeVoltages()[0]-conf.calculator().electrodeVoltages()[1]) for conf in configurations]
configurations = [configurations[j] for j in numpy.argsort(biases)]
for configuration in configurations:
# For each one, extract the bias,
calculator = configuration.calculator()
bias = calculator.electrodeVoltages()[0]-calculator.electrodeVoltages()[1]
# ... calculate and save the transmission spectrum,
transmission_spectrum = TransmissionSpectrum(
configuration=configuration,
energies=numpy.linspace(-2,2,201)*eV,
kpoints=MonkhorstPackGrid(1,1),
energy_zero_parameter=AverageFermiLevel,
infinitesimal=1e-06*eV,
self_energy_calculator=KrylovSelfEnergy(),
)
nlsave(analysis_filename, transmission_spectrum, object_id="Transmission %s" % bias)
nlprint(transmission_spectrum)
************************************************************************
but something wrong with it
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+------------------------------------------------------------------------------+
| |
| Atomistix ToolKit 11.8.2 [Build 09819e5] |
| |
+------------------------------------------------------------------------------+
Traceback (most recent call last):
File "SY12C-TE.py", line 10, in <module>
configurations.append(nlread(scf_filename % bias, DeviceConfiguration)[0])
File "./zipdir/NL/IO/NLSaveUtilities.py", line 256, in nlread
File "./zipdir/NL/CommonConcepts/Configurations/ReadConfigurations.py", line 165, in nlreadDeviceConfiguration
File "./zipdir/NL/NanoLanguage/ScopeExecuter.py", line 66, in execute
NL.ComputerScienceUtilities.Exceptions.NLScopeExecutionError: invalid syntax (<string>, line 2)
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how to modify the script?
