Dense KPOINTS will give you a nice plot. Also, check your ISMEAR for the specified system.

Afira Mariam thank you for the suggestions.

I used ISMEAR = 0 for the geometry optimisation as my material is a semi-conductor and for PDOS I used ISMEAR = -5.

I have used dense enough KPOINTS, as further increasing it shows memory related errors.

Hi Megha Sharma

As suggested by Afira Mariam, ensure that you have used a sufficient number of k-points in your calculations (higher k-point density helps in obtaining a more accurate DOS). You should not encounter any memory-related errors unless you have exceeded the server capabilities by a significant margin. In my experience, using denser k-points does increase computational time, but the calculations still run smoothly. Your chosen value for NEDOS looks fine to me as well, in fact, it seems to be higher than necessary. Finally, if I were in your shoes, I would extract the .dat file from VASPKIT and utilize it with another tool such as MATLAB, Matplotlib in Python, or even Origin. I recall a recent occasion when the calculated DOS/bandstructure viewed in VASPKIT did not look good, like yours, yet MATLAB plotted it flawlessly.

Hope that helps,

Cheers

Hello Gabriel Vinicius !

Thank you for your suggestions. I will try with higher K-points, I hope DOS plot will be smoother. Yes, I agree with you about plotting, but the attached plot is from ORIGIN and not VASPKIT.

Thank you.

Megha