Dear Andrei, Thank you for your prompt reply.
What I am interested in is calculating the transmission around the vicinity of a single k point. So my question is better worded: once I have converged to a DM from a SCF SIESTA run using a good, uniform k sampling, can I tell tbtrans that I want the conductance to be calculated only at certain k parallel, which I specify? Something in the same spirit as the band structure calculations indeed, but then for transport. Thank you very much, 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 30 Mar 2012, at 13:05, <[email protected]> <[email protected]> wrote: >> Hello, >> >> Is there any option is siesta/transiesta to sample the BZ only at >> specific, user-specified kpoints? The manual gives only two options: >> Monkhorst Pack grid and kgrid cutoff. > > Dear Diana - > these are the options provided for full BZ integration, > so it's logical that they are taken somehow regular, no? > Otherwise - if you do not make iterations > but want just sample data over selected k-points, > you can proceed exactly the same way as for band plotting: > you define the list of k-points at you wish > ("band lines" scanning the vicinity of your favourite k-point) > and do with the results what you want... > > Best results > > Andrei Postnikov > >> For transport calculations I am >> interested in sampling only a small area around a high symmetry point, >> where I expect most of the transport to take place. >> >> Thank you for your help, >> >> Diana >> >> >> 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
