QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: asma on October 30, 2018, 11:33

Title: Relaxation of devices using the OptimizeDeviceConfiguration
Post by: asma on October 30, 2018, 11:33

I built my device , then I noticed that I need to perform device relaxation. So I'm following the steps in the below link:
https://docs.quantumwise.com/tutorials/optimize_device_configuration/optimize_device_configuration.html

My questions are:
Why do we need to relax the device?
The papers I'm using as a reference are using DFT for device relaxation which is taking a looong time and not even finishing?!
Using ATK forcefield gave me quick relaxed device?
How can I make sure that my device relaxation is correct?

Thanks

Title: Re: Relaxation of devices using the OptimizeDeviceConfiguration
Post by: Petr Khomyakov on October 30, 2018, 15:25

Strain in devices may affect their properties, this is why one needs a device in its relaxed, equilibrium state. You have to compute forces acting on individual atoms to see if they are small enough. The latter certainly means that you have to set tolerance for forces that you think is acceptable. 

Title: Re: Relaxation of devices using the OptimizeDeviceConfiguration
Post by: asma on October 31, 2018, 10:03

I got it. Thanks for your reply.