OptimizeDeviceConfiguration

[hendchem2024]

I hope to find some help in understanding this part of the "OptimizeDeviceConfiguration" block mentioned in the QATK tutorials .So that I can do the geometric optimization of two-probe system.
Does the " the width of the optimization region " mentioned in the tutorial description refer to the " the optimization region length " mentioned in the illustration within the tutorial, as shown in the screenshot attached to the question for further clarification?
Here is the link to that section of the tutorials for further explanation.

https://docs.quantumatk.com/tutorials/optimize_device_configuration/optimize_device_configuration.html

[Anders Blom]

The optimization region is the part INSIDE the dashed line; the part outside that line cannot be moved, it has to remain exactly the same as the electrode. If you compare your device with the tutorial you see that the example has many more layers inside the scattering region - those are the ones which are optimized.

[hendchem2024]

I would like to thank you for your interest in providing assistance. However, my question is: Is 'the optimization region length' the same as 'the width of the optimization region'?

[Troels-Markussen]

Yes, the 'width of the optimization region' is meant as the same as the 'Optimization region length'. Only the atoms inside this optimization region, defined by the 'Optimization region length' and 'Optimization region center' will be relaxed. This is indicated by the red box in this image https://docs.quantumatk.com/_images/before_after_default.png from the tutorial.