QuantumATK Forum

QuantumATK => Installation and License Questions => Topic started by: heguangmeng on April 25, 2018, 14:47

Title: problems about device total energy
Post by: heguangmeng 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.

Title: Re: problems about device total energy
Post by: Petr Khomyakov 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.