I have obtained cube files of charge density difference using Quantum Espresso. I am trying to plot these as a contour plot in an aesthetically pleasing manner with good quality. I'm aware that XCrsyDen could do this, but the resolution of the exported file isn't good. Also tried Vesta, but was not satisfied with the results. I desire to plot something like figure 5 in this paper (https://doi.org/10.1186/s11671-018-2605-3). Is there some other software/piece of code that can help accomplish similar results?

Any help would be appreciated.

  • 4
    $\begingroup$ Try Multiwfn and/or Jmol. $\endgroup$
    – Camps
    Mar 1, 2022 at 16:32
  • 1
    $\begingroup$ I'd try that. Thank you @Camps $\endgroup$
    – ansonthms
    Mar 2, 2022 at 2:11
  • $\begingroup$ Can you elaborate on what didn't you like about VESTA? $\endgroup$
    – Greg
    Mar 2, 2022 at 2:44
  • $\begingroup$ Main issue is that whenever I export a vector image, it seems incomplete with lot of atoms missing. Using a scaled raster image might be a workaround though. @Greg $\endgroup$
    – ansonthms
    Mar 2, 2022 at 15:33

1 Answer 1


I am going to agree with Camps here, but I should add to this that you can do a composite approach to making a figure such as this one. You should follow a procedure as such.

  1. Calculate the charge density of the system
  2. Consider if you are showing the true charge density or if you want to subtract out some sort of reference and show a difference (sometimes useful for dopants / adsorbates etc
  3. Plot the atomic structure using your favorite tool and save it, ideally with transparency
  4. Plot your contour plot of charge density using MultiWfn and hide the default atomic rendering
  5. Overlay your structure ontop of the contour plot

This means you do not have to use a single tool to do everything and you can keep your figures looking consistent throughout the paper. This might be too much work for a quick figure to show someone, but this is the best sort of procedure for a published figure of this sort.


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