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/)
