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. >
