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注册: 2012-02-03
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专业: 固体力学

[求助] 计算的I-V曲线还是一个点，请帮忙检查

想计算连续偏压，得到I-V曲线，首先在VNL，scriper得到基本设置及计算脚本，施加偏压部分如下：
#----------------------------------------
# Device Calculator
#----------------------------------------
calculator = DeviceLCAOCalculator(
basis_set=basis_set,
exchange_correlation=exchange_correlation,
numerical_accuracy_parameters=device_numerical_accuracy_parameters,
electrode_calculators=
[left_electrode_calculator, right_electrode_calculator],
)

device_configuration.setCalculator(calculator)
nlprint(device_configuration)
device_configuration.update()
nlsave('D:/ATK/2/voltage3.nc', device_configuration)

# -------------------------------------------------------------
# Transmission spectrum
# -------------------------------------------------------------
根据手册和个人理解，修改如下：
#----------------------------------------
# Device Calculator
#----------------------------------------
voltage_list=numpy.linspace(0.0,1.0,5)*Volt
for voltage in voltage_list:

calculator = DeviceLCAOCalculator(
basis_set=basis_set,
exchange_correlation=exchange_correlation,
numerical_accuracy_parameters=device_numerical_accuracy_parameters,
electrode_calculators=
[left_electrode_calculator, right_electrode_calculator],
electrode_voltages=(0.5*voltage,-0.5*voltage)
)

device_configuration.setCalculator(calculator)
nlprint(device_configuration)
device_configuration.update()
nlsave('D:/ATK/2/voltage3.nc', device_configuration)

# -------------------------------------------------------------
# Transmission spectrum
# -------------------------------------------------------------
得到的I-V曲线还是一个点，请教各位高手，应该如何处理？

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