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forestwolf9291木虫 (著名写手)
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[求助]
计算隧穿谱出问题
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将GhG-scf.nc文件放在当前目录下，利用如下脚本计算隧穿谱 结果报错， Traceback (most recent call last): File " OSError: [Errno 2] No such file or directory: 'GhG_trans.vnl' Traceback (most recent call last): File " NLInputOutputError: Unable to access file GhG_trans.vnl Traceback (most recent call last): File " OSError: [Errno 2] No such file or directory: 'GhG_trans.vnl' Traceback (most recent call last): File " OSError: [Errno 2] No such file or directory: 'GhG_trans.vnl' 脚本如下，向vnl文件里写数据先创建是'GhG_trans.vnl' ，为什么报错No such file or directory: 'GhG_trans.vnl' ？ from ATK.TwoProbe import * # Restore initial density from old calculation zero_bias = restoreSelfConsistentCalculation("GhG-scf.nc"  # Create a list of energies from -2 to 5 eV, with 0.1 eV spacing import numpy energy_list = numpy.arange(-2.0, 5.0, 0.1)*electronVolt # Set k-points for transmission bz_int_param = brillouinZoneIntegrationParameters( (1,5) ) # Calculate transmission spectrum trans_spectrum = calculateTransmissionSpectrum( self_consistent_calculation = zero_bias, energies = energy_list, brillouin_zone_integration_parameters = bz_int_param ) vnl_file = VNLFile("GhG_trans.vnl" vnl_file.addToSample(trans_spectrum,"GhG_trans" |
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