I don't really understand what the question is. The electrodes are required to have well-defined (fixed) x-y coordinates according to the bulk electrode calculation. The scattering region is not per-see forced to have any order of z components. Only that they need to be between the electrodes.
If you have further questions ask your supervisor or read the manual for details. Den fre. 24. aug. 2018 kl. 22.20 skrev El-abed Haidar < [email protected]>: > In other words, since quantum transport is studied in the z direction does > that make the choice of the atoms only x and y dependent? If so why? > > EL-ABed > > > El-abed Haidar | Doctor of Philosophy (Science) > Condensed Matter Theory (CMT) Group > | School of Physics > THE UNIVERSITY OF SYDNEY | NSW | 2006 > > ------------------------------ > *From:* El-abed Haidar > *Sent:* Friday, 24 August 2018 6:08:29 AM > *To:* [email protected] > *Subject:* Re: [SIESTA-L] Transiesta questions > > Thank you nick for your time > In my second question I was wondering how effective is the z coordinate > onto the transport of the calculation. My supervisor tends to randomly > choose the z component as long as the x and y coordinates are precisely > chosen. Is there a reason for that? > Thank you again > El abed > > Sent from my iPhone > > On 24 Aug 2018, at 6:00 am, Nick Papior <[email protected]> wrote: > > Dear El-Abed, > > Den ons. 22. aug. 2018 kl. 22.00 skrev El-abed Haidar < > [email protected]>: > > HELLO EVERYONE > > I wanted to ask you two Transiesta questions (of course your reply is at > your time of convenience): > > 1) I have noticed in different transiesta calculations that many do the > following: > > a- Left electrode calculation of lets say 50 gold atoms. > > b- Right electrode calculation of lets say 50 gold atoms. > > c- System calculation with more than 50 gold atoms in each electrode. The > scattering region is just a molecule independent of gold. > > My question is Does that make any sense to you? I know that the physics > behind it is simply that we are assuming by increasing the number of gold > atoms in the WHOLE SYSTEM calculation that we are making the electrodes > semi infinite. But I thought for calculation consistency the number of > gold atoms in both electrodes should be the same through out > the system calculation. > > Yes, this makes perfect sense. The additional layers in the scattering > region ensures that the potential becomes smooth in the electrode layers. > An explanation may be found in https://doi.org/10.1016/j.cpc.2016.09.022 > which clarifies that the extra layers are used to screen off the scattering > potential from the junction. > > > 2) Does the z component of the atom in a transiesta make any difference > in the calculation or not? If so why? > > I don't understand what you mean? > Generally you want all atoms to be defined in the simulation box due to > internal constraints. > > > Thank you very much and looking forward to your reply. > > EL-Abed > > > El-abed Haidar | Doctor of Philosophy (Science) > Condensed Matter Theory (CMT) Group > | School of Physics > THE UNIVERSITY OF SYDNEY | NSW | 2006 > > > > -- > Kind regards Nick > > -- Kind regards Nick
