3
$\begingroup$

When I want to visualize charge density in VESTA I got this error "**Number of data grids in the 3D data sets do not match each other" How can I fix this problem

$\endgroup$

1 Answer 1

3
$\begingroup$

From ResearchGate:

The CHGCAR files have different values of NGX, NGY, and NGZ. So, you are seeing the error. You need to have all the three values same, so you can specify them in the INCAR before running the jobs. The error then should get eliminated.

I see that you have complained that one of the links in the answer does not work. However, you can reach the archived version of that page here. However, these are deprecated/obsolete links. You should visit the updated VASP manual. Corresponding webpage links from the update VASP manual are: here and here.

$\endgroup$
5
  • $\begingroup$ Thank you very much Mr. Abdul Muhaymin... I am working on Quantum Espresso, not VSP.. $\endgroup$ Sep 20, 2023 at 12:15
  • $\begingroup$ @ahmedhassan a similar thing can be done in QE I believe but I am not sure. Try to set nx, ny, nz the same if you have used the QE post-processing module. If it doesn't help, you can post a new question with additional info such as how you ran your QE calculation and how you obtained the charge density file (corresponding input files). $\endgroup$ Sep 20, 2023 at 12:37
  • $\begingroup$ @Abdul Muhaymin Thank you for replying. Do you mean Nx, Ny, and Nz should be the same value such as Nx=Ny=Nz= 128? is it $\endgroup$ Sep 21, 2023 at 3:04
  • $\begingroup$ @ahmedhassan yes, it seems so from the aforementioned sources. But I have never tried it for myself so cannot say anything for sure. $\endgroup$ Sep 21, 2023 at 7:10
  • $\begingroup$ @AbdulMuhaymin Thank you, brother, I really appreciate your comments $\endgroup$ Sep 21, 2023 at 10:32

You must log in to answer this question.

Not the answer you're looking for? Browse other questions tagged .