It's right to put the "surface layers " to the "central region "?

[fangyongxinxi]

The surface layers are in the scattering region, we see,
when build the configuration in VNL
I want to cancel the surface layers, which is the same structure with the electrodes,
and put the surface layers in the central region.
Is this right ?

This question concerns about the "geometry constraint" during optimization.
Thank you.

[Anders Blom]

ATK (i.e. the part of the software that does the actual calculations) make no distinction between surface layers and the rest of the scattering region. The separation is only used by VNL as part of the Atomic Manipulator. One can argue whether this is a good or bad idea, but it's how it works right now.

As for the relaxation, ATK will constrain the appointed atoms by indices referring to the complete central region. So making the screening layers part of the "central region" (meaning the part which is not the surface layers) is purely cosmetic and has no influence on the calculations. There is no automatic constraint of the "surface atoms" unless you explicitly instruct ATK to do so by including the corresponding atomic indices in the list of constrained atoms.