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wzslg金虫 (著名写手)
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【求助】au-n-au-bias.py文件出错
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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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2楼2008-12-09 12:30:24
wzslg
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3楼2008-12-09 18:14:15
