Hi, Hmm.. That depends on the options you use. It could be that you run out of memory? Perhaps some more information about what was before this would be useful? I.e. what does denchar print before writing "Killed"?
Den tor. 1. apr. 2021 kl. 22.02 skrev I. Camps <ica...@gmail.com>: > 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/) > -- 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/)
