Author Topic: problems about device total energy  (Read 810 times)

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Offline heguangmeng

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problems about device total energy
« on: April 25, 2018, 14:47 »
dear all
I want to know when I calculate device and use the analysis of total energy, how many layers of electrodes will be calculated in the device?  My device has 5 layers of central region on the left and right respectively and the cycle unit of electrode is 3 layers. I wonder  ATK will calculate 8 layers, or only calculate 5 layers just as bulk.
look forward to your reply.

Offline Petr Khomyakov

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Re: problems about device total energy
« Reply #1 on: April 26, 2018, 09:14 »
It calculates the total energy for the entire central region, i.e., the electrode principle layers are not explicitly included, see also the notes on total energy calculation for device configuration in the Quan tumATK manual at https://docs.quantumwise.com/manuals/Types/TotalEnergy/TotalEnergy.html.