You want the electrodes to be pristine graphene nano-ribbons. Create electrodes first, then attach device region. Any subsequent relaxation should _only_ be performed on the device atoms, then you should be fine.
Please re-read the manual, I am a bit unsure exactly what you did from your explanation. 2015-12-14 12:09 GMT+01:00 Riya Rogers <[email protected]>: > > Hello everyone > > I have encountered a strange problem of electrode definition which is > follows: > > Usually we use same electrode as Left and Right, Siesta understood the > electrode coordinates using periodicity of structure. > > I relaxed a structure using siesta, then I took first few atoms(16 atom in > my case for Graphene nanoribbon) as electrode and try to do my calculation > while keeping both the electrode same. > Now since after relaxation my co-ordinates got changed, it showed error. > > Then to solve this issue I decided to calculate .TSHS files for both > electrode separately. So I calculated Left electrode files but I am facing > a problem in writing .fdf file for right electrode. > > How to write co-ordinates and lattice vectors for right electrode so that > it fits in the picture? > > I also refered to mail archives for this but i wont get any solution. > > Please help me in dealing with this situation. > > Thank you. > > Regards > Riya > > > > -- Kind regards Nick
