deepwave
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« on: May 16, 2012, 02:50 » |
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hello, i want to calculate the sweep current using atk11.2. but i donot know how to calculate the sweep current for two probe spin systems. the script have modify according to forum support information. but when i run it an error occurred. the error message as follows: Traceback (most recent call last): 'File "c:\users\ysl\appdata\local\temp\9865068142889943.py", line 12, in <module> [left_electrode_calculator, right_electrode_calculator], NameError: name 'left_electrode_calculator' is not defined NanoLanguageScript execution failure' can you help me to solve this problem, or edit a new script using calculating the spin current for two probe electrode systems(such as i want to calculate the (0,0.1,0.2,0.3,0.4,0.5,0.6)bias). the iv.py script as follow:
# read in the 0 V configuration device_configuration=nlread('D:/G/calculate materials/pentence.nc',DeviceConfiguration)[0] calculator=device_configuration.calculator()
#---------------------------------------- # Device Calculator #---------------------------------------- calculator = DeviceLCAOCalculator( electrode_calculators= [left_electrode_calculator, right_electrode_calculator], )
########### this is added by guohuazhong for bias loop calculations, begin for bias in numpy.linspace(0.5,1.2,8)*Volt: # device_configuration.setCalculator(calculator) device_configuration.setCalculator( calculator(electrode_voltages=(0.5*bias,-0.5*bias)), initial_state=device_configuration ) nlprint(device_configuration) device_configuration.update() # ('D:/G/calculate materials/pentence3iv_scf_%g.nc' % bias.inUnitsOf(Volt), device_configuration) nlsave('D:/G/calculate materials/pentence3.nc', device_configuration)
# ------------------------------------------------------------- # Transmission spectrum # -------------------------------------------------------------
transmission_spectrum = TransmissionSpectrum( configuration=device_configuration, energies=numpy.linspace(-5,5,401)*eV, kpoints=MonkhorstPackGrid(3,3), energy_zero_parameter=AverageFermiLevel, infinitesimal=1e-06*eV, self_energy_calculator=KrylovSelfEnergy(), ) nlsave('D:/G/calculate materials/pentence3-transmission.nc', transmission_spectrum) nlprint(transmission_spectrum)
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