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)
