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[交流] 【求助】au-n-au-bias.py文件出错

我得au-n-au-bias.py文件内容如下

from ATK.TwoProbe import *
import numpy
import ATK

# Restore two-probe geometry
vnlfile = VNLFile('au-n-au.vnl')
au-n-au = vnlfile.readAtomicConfigurations()['au-n-au']

# Use the same parameters for final bias as for zero bias
bz_int_param = brillouinZoneIntegrationParameters(
monkhorst_pack_parameters=(1,1,100)
)
electrode_params = ElectrodeParameters(
brillouin_zone_integration_parameters = bz_int_param
)
basis_set_params = basisSetParameters(
type = SingleZeta,
element = Gold
)
iteration_control_params = iterationControlParameters(
tolerance = 1e-5
)

ATK.setVerbosityLevel(0)

# Restore initial density from old calculation
scf = restoreSelfConsistentCalculation("au-n-au-scf.nc"

print '# Bias (Volt)\tCurrent (Ampere)'

# Run bias from 0.0 and 1.0 in steps of 0.1
for voltage in numpy.arange(0.0, 1.01, 0.1):

dft_method = TwoProbeMethod(
      electrode_parameters=(electrode_params,electrode_params),
      basis_set_parameters = basis_set_params,
      iteration_control_parameters = iteration_control_params,
      electrode_voltages = (voltage/2.0, -voltage/2.0)*Volt
      )

# Store each calculation in a separate NetCDF file
ATK.setCheckpointFilename ('au-n-au-bias-%.1f.nc' % voltage)

scf = executeSelfConsistentCalculation(
      atomic_configuration=au-n-au,
      method = dft_method,
      initial_calculation = scf
      )

current = calculateCurrent(scf)

print "%.1f\t\t%.2e" %(voltage, current.inUnitsOf(Ampere))

计算时SyntaxError: can't assign to operator (au-n-au-bias.py, line 7)错误,请问如何解决?

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