In my case, the third number is 1. I am wondering it that OK? Yun-Peng
> Date: Thu, 5 Jan 2012 14:10:57 +0100 > From: [email protected] > To: [email protected] > Subject: Re: [SIESTA-L] Transiesta: length of electrode unit cell > > Hi Riccardo, > > On 01/05/2012 01:23 PM, Riccardo Rurali wrote: > > > > Yes, you can. The third number if the internal auxiliary supercell > > must be 2. > > > > Riccardo > > > > okay that was what I've been thinking too. I am calculating a molecular > junction with Au(111) electrodes, the size of the electrode is of course > crucial for the computing time. > > However, if I look through the output of different Transiesta examples¹ > I find that third number to be 3, or even 4.² > Reading the manual and searching the internet I realized that in > Transiesta this means that some part of the Hamiltonian is cut away. The > consequences of this might be negligible, but strictly speaking the > results are wrong in the sense that they contradict the manual. > This surprised me and I was not so sure anymore if that auxiliary > supercell is the right thing to look at or if I've understood the manual > correctly (i.e. that the third number should be 2). > > > > Best wishes, > David > > ¹ e.g. http://wiki.tstutorial.dreamhosters.com/wiki/Au-BDT (there is a > link to download the output files of that example) > ² in this great example (mehmet_reference/step-1-electrodes/OUTPUT.fdf): > http://unam.bilkent.edu.tr/mt2/transiesta/ >
