How to calculate the I-V (spin-down and spin-up ) with the 11.2?

[Anders Blom]

You define "old_calculation" but you never use it     device_configuration.setCalculator(            calculator(electrode_voltages=(0.5*bias,-0.5*bias)),            initial_state=old_calculation     ) and then also do, in each step old_calculation = device_configuration So:

Code: python

# -------------------------------------------------------------  
# Initial State  
# -------------------------------------------------------------  
initial_spin = InitialSpin(scaled_spins=[1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0])  
old_calculation = nlread('C:/Users/Alexander/Documents/VNL_tmp/CoFe-MgO-CoFe_para.nc', DeviceConfiguration)[0]  
  
device_configuration.setCalculator(calculator, initial_spin=initial_spin, initial_state=old_calculation)  
  
for bias in [0., 0.1, 0.3, 0.5, 0.7, 1.0, 1.3, 1.5]*Volt:    
    device_configuration.setCalculator(    
        calculator(electrode_voltages=(0.5*bias,-0.5*bias)),    
        initial_state=old_configuration  
    )    
      
    device_configuration.update()  
    nlsave('C:/Users/Alexander/Documents/VNL_tmp/CoFe-MgO-CoFe_para_I-V.nc', device_configuration)  
    old_configuration = device_configuration

[1ight0ne]

You define "old_calculation" but you never use it

Thank you! Some day i can understand this python