Could you perhaps create a complete tar.gz so that I can test. Otherwise, you may recompile denchar with full debug options, that should give more details when it crashes.
Den fre. 9. apr. 2021 kl. 22.07 skrev I. Camps <ica...@gmail.com>: > Hello Nick, > > My input file is below. I duplicate the grid size. > > Also, I save the output from DENCHAR to a file and keep monitoring the CPU > and memory usage. > > In the output there is no indication of error and the memory usage keep > above 4GB with a 49% use (my note have 8GB). > > ### INPUT > SystemLabel BN-Ni-p4-dCRITIC2 > NumberOfSpecies 3 > %block ChemicalSpeciesLabel > 1 5 B > 2 7 N > 3 28 Ni > %endblock ChemicalSpeciesLabel > Denchar.TypeOfRun 3D > Denchar.PlotCharge T > Denchar.CoorUnits Ang # Format for coordinate of the points > # Bohr > # Ang > Denchar.DensityUnits Ele/Ang**3 # Units of Charge Density > # Ele/bohr**3 > # Ele/Ang**3 > # Ele/UnitCell > Denchar.NumberPointsX 480 > Denchar.NumberPointsY 480 > Denchar.NumberPointsZ 360 > > Denchar.MinX 0 Ang > Denchar.MaxX 17.833623 Ang > Denchar.MinY 0 Ang > Denchar.MaxY 17.833623 Ang > Denchar.MinZ 0 Ang > Denchar.MaxZ 12.171076 Ang > ### > > ### OUTPUT > ... > ... > 115 23.0896 12.3513 2.6562 > 116 23.0414 12.3737 10.7105 > 117 23.0604 12.3655 18.7637 > 118 24.0888 14.5243 1.3261 > 119 24.0596 14.5373 9.3802 > 120 24.0623 14.5393 17.4349 > 121 14.8510 5.8575 15.3723 > > Generating Charge Density values on the grid now.... > Please, wait.... > ### > > > Regards, > > Camps > > > On Wed, Apr 7, 2021 at 5:17 PM Nick Papior <nickpap...@gmail.com> wrote: > >> 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/) >> > > -- > 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/)
