Bismuth

[NW]

Thank you Ulrik.
I am completely confused about this issue

[Ulrik G. Vej-Hansen]

I have looked at the reference, and I do not think it is surprising that the structures are a little different. Whether that difference in the structure is important for what you want to model is up to you to decide.

As mentioned above, we introduce some strain into the structure when it is forced to a cubic lattice, and it is probably the relief of that strain you see. If you wish to reproduce exactly the calculations in the paper, you need to construct the nanowire directly from the rhombohedral crystal structure, which is unfortunately currently not possible in VNL.

[NW]

Thanks a lot dear Ulirk. Do you think if I construct a BiNW in other software like Material Studio it is possible to continue my calculation in ATK?

[Ulrik G. Vej-Hansen]

Certainly, we support importing structures in other formats, such as .xyz. See these links for more information:

https://docs.quantumwise.com/tutorials/builder_manual/builder_import/builder_import.html
https://docs.quantumwise.com/tutorials/vnl_io_import/vnl_io_import.html
https://docs.quantumwise.com/tutorials/vnl_import_export_files/vnl_import_export_files.html