Question about the charge density

[Shenlan.Yang@monash.edu]

Dear all,

I have a question about the charge density and I'm wondering if you could give me some help? Based on what I discussed before in the forums, the resulting values in the CHGCAR file is the charge at (x,y,z) multiplied by (N_x N_y N_z). In this case, if I want to give a charge density plot, do I simplily divided these values by (N_x N_y N_z) and then visualize the file in software like vesta?

Kind regards,
Shenlan

[martin.schlipf]

Are you aware that Vesta can read CHGCAR files?

Otherwise, for the visualization a constant prefactor does not matter, you just need to adjust the isosurface level accordingly.

[Shenlan.Yang@monash.edu]

Hi, I do realize that Vesta can visualize CHGCAR file directly, but one thing I'm not sure is that what is the unit for the charge density in Vesta?

[martin.schlipf]

You will need to ask the VESTA developers whether they change the units compared to what VASP writes in the CHGCAR file.