[QE-users] [EXT] Environ Cube files

[Andreussi, Oliviero]

Hi Lance,

The cube files can be opened and visualized with a wide range of atomistic visualization software. I use VMD (https://www.ks.uiuc.edu/Research/vmd/), but I think also XCrysden and Vesta would work, to say a few.

Coming to what is inside the files, there is no documentation right now. On the other hand, the names of the files should provide a reasonable guess on what is inside: electrons.cube contains the electronic density. polarization_density.cube contains the polarization density of the dielectric medium. charges.cube contains the density of all charges of the system (including electrons, nuclei, external charges).

The structure of the files is very regular, as you would discover by a quick google search of "cube file format" http://paulbourke.net/dataformats/cube/

Once you know how the inside is organized, it does not take too much effort to design a tool to extract data along a certain axis/plane/etc. Maybe some of these tools are already available online.

Hope this helps,

Oliviero Andreussi
--
Assistant Professor
Department of Physics
University of North Texas
Email: oliviero.andreussi at unt.edu<mailto:oliviero.andreussi at unt.edu>
Phone: +1-(940)-369-5316
Skype: olivieroandreussi
Web: https://sites.google.com/site/olivieroandreussi

On Feb 8, 2019, at 4:50 PM, Lance Kavalsky <lance.kavalsky at mail.utoronto.ca<mailto:lance.kavalsky at mail.utoronto.ca>> wrote:

Hello all,

I have been using Environ 1.0 with QE 6.2.1.

When setting verbose to 2 in environ.in various cube files are generated (polarization_density.cube, charges.cube, etc..).

Looking through the documentation I cannot seem to find descriptions for these cube files (e.g. what data is included in electrons.cube?).

Is there anywhere I can read up more on the exact details regarding the data included in each of these files? Also, does anyone have any recommendations for plotting these files?

Any guidance would be much appreciated.

Thanks,
Lance Kavalsky
University of Toronto
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