QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: GJK on February 17, 2014, 11:53

Title: Device optimization-reg
Post by: GJK on February 17, 2014, 11:53

Hi,

Imagine suppose we are forming a complex structure with graphene and other molecules,then should we optimize the molecule and graphene separately or is it ok to optimize the complex structure after forming the device to find the total energy convergence.

kindly Reply

Title: Re: Device optimization-reg
Post by: Anders Blom on February 18, 2014, 10:19

They should be optimized together.

Title: Re: Device optimization-reg
Post by: GJK on February 21, 2014, 11:17

thank you Dr.Anders Blom

We can perform either device optimization or bulk optimization know?

Regards
Janani.K