Geometry Optimization of the two electrode before placing the molecule between them to form the two-Probe System:
In order to achieve the geometric optimization of the two-probe system, I first optimize the bulk gold "unit cell," then cleavage the two electrodes from the optimized bulk gold. After that, I place the molecule between the two electrodes and use the "OptimizeDeviceConfiguration block" to optimize the entire system.
Is this method correct, and is optimizing the bulk gold sufficient, or is it necessary to optimize the two electrodes before placing the molecule between them? Also, how do I optimize the two electrodes before placing the molecule between them? I have searched extensively in the tutorials but did not find an answer.
I hope to find help in guiding to achieve this optimization
