> 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
