Dear everyone: Would you like to explain me what the "Naive supercell factors" and "Internal auxiliary supercell" actually mean? They are puzzling me a lot.
I don not think 2 mean there is only interactions between the nearest unitcells. Like what Yunpeng said, he got 1. Is that mean there is not any interactions between the nearest unitcells? That is definitely not. So I wondering what their exact meaning. I have searched much, but have few results. Thanks Best 2012-01-05 Guangping Zhang 发件人：Yunpeng Wang 发送时间：2012-01-05 23:16 主题：RE: [SIESTA-L] Transiesta: length of electrode unit cell 收件人：siesta-l 抄送： 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/ >
