Author Topic: Error in readTotalEnergy.py for Single Electron Transistor in ATK2019 or later  (Read 207 times)

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Offline hzkvictory

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Using ATK 2019, I am testing the behaviour of Single electron transistor as per Benzene Single-Electron Transistor Tutorial Version 2015.2. The script went well in old versions of ATK (such as ATK 12.8.2).

However, there is a problem in running the script fig4-1plot.py which uses readTotalEnergy.py to get calculated total energy at  different gate voltages in the new version of ATK.
In version 2019, though the energy has been sucessfully calculated, the error occured, reporting "ValueError: No total energy in hdf5 file".

Please help solving the issue for reading the data sucessfully.

Thank you very much.

PS: relevent files of *.hdf5 and *.py are attached in the zip file.