Dear Dr Nick Thank you so much for your valuable help. Regards Rajan Sent from my Sony Xperia™ smartphone
Nick Papior <[email protected]> wrote: >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 >
