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]>[1]
>> 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
Links:
------
[1] mailto:[email protected]%3E
