thank you so much On Mon, Aug 17, 2015 at 7:26 PM, Morteza Roshankar <[email protected]> wrote:
> 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 >> > >
