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吴江华

新虫 (小有名气)

应助: 0 (幼儿园)
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在线: 65.5小时
虫号: 2647352
注册: 2013-09-11
性别: GG
专业: 凝聚态物性 II ：电子结构

[求助] ATK I-V计算脚本问题

脚本为：
#read in the 0 V configuration
device_configuration = nlread("benhello.nc",DeviceConfiguration)[0]
calculator = device_configuration.calculator()

#make a fast Krylov self energy calculator
device_algorithm_parameters = DeviceAlgorithmParameters(
self_energy_calculator_real=KrylovSelfEnergy(save_self_energies=True,
                                             lambda_min=0.1))

# Define bias voltages
voltage_list= 0.2 *numpy.arange(-15,16)*Volt

#make loop
for voltage in voltage_list:
# Set new calculator with modified electrode voltages on the configuration
# use the self consistent state of  the old calculation as starting input.
device_configuration.setCalculator(
      calculator(electrode_voltages=(-0.5*voltage, 0.5*voltage),
      device_algorithm_parameters=device_algorithm_parameters),
      initial_state=device_configuration)

# Calculate the transmission spectrum
transmission_spectrum = TransmissionSpectrum(
      configuration=device_configuration,
      energies=numpy.linspace(-3,3,101)*eV,
      kpoints=MonkhorstPackGrid(3,3),
      )

#save the results
nlsave('au_dtb_au.nc', device_configuration)
nlsave('au_dtb_au.nc', transmission_spectrum)

日志提示没有自洽，请问对结果有什么影响？benhello.nc结构优化时候没有设置自洽！是否一定需要设置自洽？

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