Usually electrode k points should be 3 times of device k points. On 06-Nov-2016 11:16 pm, "Mahmoud Hammouri" <[email protected]> wrote:
> In the electrode run you need large number of k points. In the tbtrans run > you need very large k points even if your system was converged with less k > points. > > -mh > Sent from my iPhone > > On Nov 6, 2016, at 10:22 AM, Zara Nosh <[email protected]> wrote: > > Dear all, > For transiesta calculations, we have to use high k-point in the transport > direction (z) to simulate the semi-infinite electrodes. > > Do we need high kz, just for electrodes' calculations? or for both > electrodes and device? > > Can we use normal kz (like usual siesta calculations) for device part? For > example if our system is large in z direction, about 60 Ang, can we use > just 1 k point for kz? > > I really appreciate your help in advance. > With best regards, > -Zara > Tern uni > >
