Hi Nick, Here are two links with all the inputs for DENCHAR: Link 1: https://lamodel.unifal-mg.edu.br/downloads/Camps_DencharInput.tar.gz Link 2: https://drive.google.com/file/d/1GyjLmpOEZ553-A7R8r9oXqwlzx9NcQGb/view?usp=sharing
Also, I compiled DENCHAR with *-debug all -g* options (I am using Intel suite), but no new message appear. Thank you for your disponibility. []'s, Camps On Wed, Apr 14, 2021 at 5:01 PM Nick Papior <nickpap...@gmail.com> wrote: > 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/) >
-- SIESTA is supported by the Spanish Research Agency (AEI) and by the European H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
