silicene armchair nanoribbon

[Ashley.amanta@gmail.com]

Hi
I designed and relaxed silicene armchair nanoribbon,first structure is buckl but after relaxation the structure is not buckl (I attach parameters and structure befor and after relax) ,please tell me what the problem is?
thank you

[Ashley.amanta@gmail.com]

structure befor and after relax...

[Petr Khomyakov]

Maybe the nanoribbon should not be buckled, and the geometry optimizer has actually predicted it. What makes you believe that it must be buckled?

[Petr Khomyakov]

A silicene sheet or silicene nanoribbon should be buckled? Your system is a narrow ribbon, it is not obvious at all that it is to be buckled as well as an infinite 2D structure.

[Petr Khomyakov]

I am not saying that a silicene sheet is not buckled. The question is whether the unsupported narrow ribbon is also buckled; the tutorial does not consider the nanoribbon case, and the forum discussion is not very conclusive on that matter.