Firefly and PC GAMESS-related discussion club
Learn how to ask questions correctly
How to setup calculations for a twisted nanoribbon or bilayer graphene?
Siddheshwar Chopra
sidhusai@gmail.com
Dear Firefly users,
I wish to work on twisted nanoribbons or bilayer graphene. But when I try to preoptimize it, the ribbon opens up and becomes planar, which is logical too. OR the bilayer graphene goes too far apart so that there is minimum interaction between two sheets.
Somebody having experience with these samples, please suggest me how to go about these. Any tips related to Firefly regarding these samples will be welcomed.Kind Regards,
![[ Previous ]](/ceilidh-icons/ceil_prv.gif)
![[ Next ]](/ceilidh-icons/ceil_nxt.gif)
![[ Index ]](/ceilidh-icons/ceil_ind.gif)
Tue Sep 30 '14 9:10pm
![[ Reply ]](/ceilidh-icons/ceil_rep.gif)
![[ Edit ]](/ceilidh-icons/ceil_edt.gif)
![[ Delete ]](/ceilidh-icons/ceil_del.gif)
This message read 843 times