Thank you so much Dr. Nick for your valuable response. I am attaching my .fdf files, 16 atom graphene as electrode and 48 atom graphene as scattering. I am not able to figure out how to get transmission spectrum calculation for the relaxed structure? Earlier i relaxed my coordinates of scattering region then took first 16 atom as my electrodes (as given in mail archive : http://www.mail-archive.com/siesta-l%40uam.es/msg06181.html)
Do you mean that I should relax the 16 atom of middle graphene atom and then modify the same 16 atom values in scattering file? Please give me suggestions. Thank you Regard Riya On Mon, Dec 14, 2015 at 5:12 PM, Nick Papior <[email protected]> wrote: > 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 >
electrode.fdf
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scattering.fdf
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