Dear Diana, I would think the easiest way is to when you have a converged TS-density, to make separate input-files (either manually or with a shell-script) for each K-point you want to calculate using the 1 1 1 Monkhorst-Pack grid and a appropriate shift to reach that point. And then calculate with tbtrans for each input-file, then you get individual transmission spectra for each point you specify that you then can sum up if you want the average transmission around the high symmetry point.
Best regards Henrik Den 2 april 2012 15:45 skrev Salvador Barraza-Lopez <[email protected]>: > Hi Diana, > May I suggest that you play with a small system, and look at how and > where the k-point arrays are read/passed to transiesta on the final leg of > the calculation, when the transmission coefficients are to be computed. > > If you are able to determine within transiesta which k-point arrays were > passed to that final routine, then you may be able to modify them, by > overriding the ones passed by default and perhaps reading the ones you need > from file. (The density should be well converged for your results to be > sensible.) > > Best > > > Quoting Federico Iori <[email protected]>: > > > A possible solution could be to specify by hand all the k-points you > > need when you calculate the TSHS file with transiesta after the > > siesta runs. > > Thus I add to the mailing list also this question: > > > > Can you give in input in Siesta the coordinates of each k-points by hand > ? > > > > On 04/02/2012 10:31 AM, Diana Otalvaro wrote: > >> Hello all, > >> > >> Is it possible within transiesta to calculate the transmission at > >> certain, user specified k-points? > >> > >> I have a system where most of the transmission takes place at a > >> small region in the surface brillouin zone. Hence instead of > >> sampling the whole BZ for the transmission, I want to confine my > >> sampling to a small area around a single, high symmetry K-point. > >> Actually, it is something similar to what you would do when > >> computing the band structure in a siesta run. > >> > >> The option of using a Monkhorst-Pack Grid, or kgrid cutoff for this > >> problem is not great, and I don't find in the manual a third option. > >> Does anybody know of an alternative? > >> > >> I would really appreciate any help with this problem. > >> > >> Thanks a lot! > >> > >> Diana Otálvaro > >> [email protected] <mailto:[email protected]> > > >> Computational Material Science > >> MESA+ Institute for Nanotechnology > >> University of Twente > >> Carre 4049 > >> Postbus 217 > >> NL-7500 AE Enschede > >> tel: +31-53-489-2986 > >> > >> > >> > >> > >> > >> > >> > >> > >> > > > > > > -- > > Dr. Federico Iori, PhD! > > > > Dipartimento di Scienze e Metodi per l' Ingegneria (DISMI) > > Universita' di Modena e Reggio Emilia > > Via Amendola,2 > > Pad. Morselli > > 42122 Reggio Emilia (Italy) > > > > Salvador Barraza-Lopez > Assistant Professor > Department of Physics > University of Arkansas > +1 (479) 575 2506 >
