Dear Leone Carmo Garcia, Thank you very much, I will try it.
Regards, Ticu On Mon, Oct 26, 2015 at 9:06 PM, leoqmc . <[email protected]> wrote: > Dear Ticu, > > I dont know english, so i can not help completely. I have litle experience > with transport calculations. I am newbie in the subject. But... > > I dont know a tutorial which explains all what you needs. I have do the > following: > > a) Using the ase-gui i generates the coordinates for left electrode + left > layers of the extended molecule ( > https://wiki.fysik.dtu.dk/ase/ase/gui/gui.html) > > b) Using the coordinates of (a) i use the chemcraft program ( > http://www.chemcraftprog.com/) and add the central molecule. > > > c) Using a shell script or libreoffice calc i make the right layers of the > extended molecule + right electrode, this from translacional shifts of the > counterparts of the left. > > I hope this helps. > > Regards. > > Leone Carmo Garcia > > > 2015-10-25 20:37 GMT-02:00 ticu Cubot <[email protected]>: > >> Dear (Tran)Siesta users, >> >> Could you indicate me please a more practical guide on how to setup >> realistic transport calculations with transiesta. I've read ch. 8 from >> Siesta User Guide, browsed the examples contained in the siesta(-3.2-pl-5) >> distribution, slides from the TAU workshop 2014, visited >> http://dipc.ehu.es/frederiksen/tstutorial/index.php/Exercises_TS_School_2009 >> (the last misses just "Starting up a 'real' problem of interest...'). but >> still have problem how to prepare the input files for realistic >> calculations: how to add a few metal atoms at the ends of the molecule to >> build an extended molecule (should it be done typing in the metal atom >> coordinates by hand?), how to prepare files for electrodes (other than >> typing in the coordinates e.g. of a,b,c for Au(111)). Is there a more >> practical guide, or full sets of input files to be downloaded for classical >> cases (e.g. Au-BDT-Au)? >> >> Many thanks in advance, >> Ticu C. >> > >
