Thank you very much Nick! I am using the second option...
The original mesh is 240x240x180. I tried to double it, but DENCHAR just stopped with a simple text: "Killed", without any information about. Do you have a recommendation about the best form to select the grid? []'s, Camps On Mon, Mar 29, 2021 at 5:02 PM Nick Papior <nickpap...@gmail.com> wrote: > Hi, > > You can use sisl to interpolate and write out the a cube file. > > For instance, > > sgrid siesta.RHO --interp 300 400 400 --out rho.cube > > will interpolate the RHO grid to a size of 300, 400, 400, x, y, z > directions. Please refer to sgrid --help for more information. For instance > the interpolation method may be quite important in your case. > > Alternatively you can use denchar to replot the density matrix files using > a denser grid. This is of course more precise since it isn't interpolation > but using the same DM to recreate the full grid on a different mesh. > > Good luck! > > Den søn. 28. mar. 2021 kl. 23.01 skrev I. Camps <ica...@gmail.com>: > >> Dear SIESTers, >> >> I am doing a critical point study using the package CRITIC2, but for >> SIESTA, it only accepts the RHO density in cube format, so its results are >> dependent on the quality of the used grid. >> >> Is it possible to increase the mesh for the grid where RHO is calculated? >> >> []'s, >> >> Camps >> >> -- >> SIESTA is supported by the Spanish Research Agency (AEI) and by the >> European H2020 MaX Centre of Excellence (http://www.max-centre.eu/) >> > > > -- > Kind regards Nick > > -- > SIESTA is supported by the Spanish Research Agency (AEI) and by the > European H2020 MaX Centre of Excellence (http://www.max-centre.eu/) >
-- SIESTA is supported by the Spanish Research Agency (AEI) and by the European H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
