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/
