QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Jahanzaib on October 8, 2022, 15:48

Title: Error in device
Post by: Jahanzaib on October 8, 2022, 15:48

Hello to all,

After optimizing the central region separtely, I took the cartesain co-ordinate of optimized geometry and form a device. Left and right electrode are also optimized. But i found this error, i tried alot to figure this out but I couldn't. What could be the possible solution?

An electrode-like region in the central-region in a two-probe system may not contain atoms not
present in the corresponding electrode. The repeated left electrode has 14 atoms defined, while the
left electrode-like region in the central-region contains 28 atoms. The electrode-like region is
expected to be the left electrode repeated (1, 1, 1) times along (a, b, c) according to the given
equivalent_electrode_length and transverse_electrode_repetitions.

Thank you

Title: Re: Error in device
Post by: Anders Blom on October 19, 2022, 03:08

One cold write a lot about this, although the basics are explain here: https://docs.quantumatk.com/tutorials/atk_transport_calculations/atk_transport_calculations.html
But if you share the structure, it is probably easy to explain for the specific case.