You need not worry about the used supercells (given that you have setup the coordinates and unit cell vectors) in the transiesta calculation.
The number of supercells are ONLY important in the electrode calculations. -- Kind regards Nick Papior On 4 May 2016 16:01, "Rajan Singh" <[email protected]> wrote: > Dear Dr Nick > > During relaxation i got 3 supercells but during transiesta run it is > written as naive supercell 1 1 1 > Is this correct? > > Thanking you > > Regards > Rajan > > Sent from my Sony Xperia™ smartphone > > Nick Papior <[email protected]> wrote: > > The auxiliary supercell refers to the number of neighbouring cells that > the primary unit cell interacts with. Hence H /= 0 within these "auxiliary" > supercells and H = 0 outside. > > For transiesta it is important that the electrodes only interact with the > neighbouring cells. In the transport direction the auxiliary number of > supercells should be 2 or 3. > > -- > > Kind regards Nick Papior > On 4 May 2016 13:16, "RAJAN SINGH" <[email protected]> wrote: > > Dear Siesta Users > > What is the meaning of Internal auxiliary supercell and how it affect the > result? > > Please clarify I will be highly obliged. > > Thanking you > > With Regards > Rajan > >
