QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: asu on November 3, 2016, 20:26

Title: optimized of any molecular device
Post by: asu on November 3, 2016, 20:26

To,
        Respected quantumwsie team

  please explain 

                              Did you optimized of any molecular device the atomic positions and lattice constants?

Thanks

asu

Title: Re: optimized of any molecular device
Post by: Ulrik G. Vej-Hansen on November 4, 2016, 12:30

Yes, you should optimize the lattice constants of the materials before constructing the device. Please see our introductory tutorial to device calcualtions here: http://docs.quantumwise.com/tutorials/atk_transport_calculations/atk_transport_calculations.html

Additionally, we also have a tutorial on advanced device relaxation: http://docs.quantumwise.com/tutorials/device_relaxation/device_relaxation.html