I recently did such a simulation, but it was not stable_meaning that the atom coordinates changed so much specially when the supercell gets bigger. Therefore I suggest you to relax the scatterer, and electrode regions seperately.
On Mon, Aug 17, 2015 at 6:30 PM, Nick Papior <[email protected]> wrote: > Please search the mailing list, this has been asked before. > > 2015-08-17 15:53 GMT+02:00 azar ostovan <[email protected]>: > >> Dear transiesta users >> >> I try on optimization an .fdf file for transiesta calculation >> >> Is it better to fix electrode position or let them to relax during >> optimization? >> >> >> warm regards >> >> Azar Ostovan >> >> >> >> > > > > -- > Kind regards Nick >
