I was planning to use VASPKIT in order to determine the linear optical properties of my nanostructure. But upon running VASPKIT, I do not see an option for 0D materials but only for 2D and bulk.

Is there any other way we can evaluate these properties or do I have to code this up myself?

VASPKIT command prompt inputs for bulk or 2d linear optical spectra

  • $\begingroup$ I think there may be a few too many questions here. I think both the question after the image and your question in the comments would be better as their own separate posts. $\endgroup$
    – Tyberius
    Mar 14, 2022 at 18:30
  • $\begingroup$ I am pretty sure about the question in the comments. Should I just delete it @Tyberius ?? $\endgroup$ Mar 15, 2022 at 7:44
  • $\begingroup$ I would probably say to delete it. I think it just distracts from the main question in the post. I also think you need to limit the post itself to a single clear question. As of now, the post has three distinct questions (linear optical properties of nanodots, how to handle the fact that dielectric/susceptibility are tensors, and references about these tensors in bulk vs nanostructures). The latter two could probably be combined in a separate post. This makes it easier for users to answer and others to find those answers later. $\endgroup$
    – Tyberius
    Mar 16, 2022 at 22:05
  • $\begingroup$ I have not computed this before, but I assume any code that can handle molecular calculations (Gaussian, ORCA, Pair, etc) could do these for 0D clusters. $\endgroup$
    – Tyberius
    Mar 22, 2022 at 2:30
  • $\begingroup$ I gave my +1 long ago, but what specific 0D material are you interested in? "The class of zero-dimensional materials (0D) primarily consist of fullerenes, organic molecules, quantum dots, and atomic clusters", but modeling a quantum dot would be very different from modeling a fullerene. Have you made any progress on this in the last 6 months by the way? $\endgroup$ Sep 23, 2022 at 20:56

1 Answer 1


Based on the comments, it seems that this is not possible in VASPKIT.


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