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forestwolf9291

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[求助] 计算隧穿谱出问题

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 "", line 21, in ?
OSError: [Errno 2] No such file or directory: 'GhG_trans.vnl'
Traceback (most recent call last):
  File "", line 21, in ?
NLInputOutputError: Unable to access file GhG_trans.vnl
Traceback (most recent call last):
  File "", line 21, in ?
OSError: [Errno 2] No such file or directory: 'GhG_trans.vnl'
Traceback (most recent call last):
  File "", line 21, in ?
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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