Error in Total Readenergy calculation for Single Electron Transistor

[shivani]

I am currently using ATK 2017.12 for understanding the behaviour of Single electron transistor as given in the tutorial (https://quantumwise.com/documents/tutorials/latest/BenzeneSET/index.html/). However, I am unable to run the script (totalreadenergy.py) for calculating total energy at different gate voltages. This script was running successfully in 2016 version of ATK. But with the latest version, the error message is "No total energy in NC file", although the energy is calculated and I can read them. Please help me fixing this issue. Thanks.

[Jess Wellendorff]

The nlinspect function was changed from 2017 version. I think your problem is fixed if you in line 24 replace

Code

if (id[0] == 'TotalEnergy'):

with

Code

if id[0].cls == TotalEnergy:

[shivani]

As your suggestion, I replace in line 24 by if id[0].cls == TotalEnergy:  however, I am unable to run the script of Total readenergy . it show the error massage is AttributeError: type object 'BulkConfiguration' has no attribute 'cls' . please help me for this solving problem.
Thanks

[Jess Wellendorff]

OK, so it's a bit more complicated than I thought. Could you possibly upload the relevant file somewhere online so we can test and give you a proper solution? the relevant files are python scripts, nc-datafiles, and log files.

[shivani]

I have upload all the important  files here.

https://drive.google.com/drive/folders/1HMU86N221cQZG4vDgPceUFgXv3KCNWdN?usp=sharing

[Jess Wellendorff]

Dear Shivani,
thanks for uploading the files. I would really like to help you here, but the NC files seem somehow corrupted:

> nlread('gatescan0.nc')
> NLIOError: Error: gatescan0.nc is not a valid NetCDF 3 file