Dear Rajan and Transiesta users, I changed the atomic coordination as you said but the scattering region calculation didn't get converged and got aborted after ten days. Here are attached my input files. First, I did electrode calculations in separate directories and then copied Left/Right.TSHS file in scattering calculation directory. Could you help me please to find the problem?
Thank you in advance, Kind regards, Raha On Tue, Mar 29, 2016 at 9:33 PM, RAJAN SINGH <singhrajan.i...@gmail.com> wrote: > 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 <nickpap...@gmail.com> > 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" <khadije.khal...@gmail.com> 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 >>> >> > -- Khadijeh Khalili Nanotechnology group, Physics department, university of Mazandaran Babolsar, Iran
RUN-scat.fdf
Description: application/vnd.fdf
RUN-right.fdf
Description: application/vnd.fdf
RUN-left.fdf
Description: application/vnd.fdf
