Thank you all very much for your suggestions and time. I will try some of the suggested approaches and if I am successful in implementing them, or even if I am not, I will mail the results to the mailing list.
Diana Otálvaro [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 On 02 Apr 2012, at 16:26, Henrik Löfås wrote: > 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 >
