z-shaped capped junction device

[Maneesh]

Dear sir
           
        I want to build  a  bulk type z-shape capped junction but when build the device from bulk and give the left electrode 7 Ang.,     and again right elecctrode 7 Ang. the device not convert and show the message Error: the first 60 atoms of the central region must match the first 60 atoms of the left electrode region. atoms of the central region was c at. (34.44218208 Ang, 11.4704408197 Ang, 40.403198901 Ang,) it should havee been c at (39.08516061 Ang, 11.8660031442 Ang, 1.21782359 Ang). and when quick optimizer used to optimize the bulk system the VNL has stopped working show message . I attach file of python and also Image file. How can to solve this problem please suggest to me


Thanks in advance.

[Umberto Martinez]

cool system

First of all you have 1336 atoms overlapping. You can check if you have atoms that overlap from the Builder by clicking on Select>Close Neighbors and choose a very small threshold. Click on select and you will see them. Simply delete them, you may have mixed configurations while creating the junction.

Second, it looks like you have already performed some king of geometry optimization to ALL your atoms.
In doing that you have lost any periodicity close to the electrode regions. This is the reason the "device from bulk" plugin does not suggest you any electrode length.

You may want to perform the optimization only on a central region or build the device before.