Dear Raha I think atleast one atom of your left electrode's z-coordinate has to be zero. other x and y coordinates may not be zero i think
regards Rajan On Sun, Mar 27, 2016 at 11:29 AM, Nick Papior <[email protected]> wrote: > I haven't checked your right electrode, but your input coordinates for the > left electrode are very wrong... > > -- > > Kind regards Nick Papior > On 26 Mar 2016 08:20, "Raha khalili" <[email protected]> wrote: > >> Dear Transiessta users, >> >> I am trying to find transmission of a molecular junction consisting of a >> single-molecule sandwiched between two gold contacts with Transiesta. >> Everything is Ok for left and right electrodes but the calculation for >> whole system get aborted by cluster system after around ten days foe >> several times. I don't know whether this is a problem related to my input >> files or not. >> >> Here are attached the input file for electrodes and scattering region. >> Any suggestion will be appreciated. >> >> Best wishes, >> Raha >> >> -- >> Khadijeh Khalili >> Nanotechnology group, Physics department, university of Mazandaran >> Babolsar, Iran >> >
