My Community

Dear all,
I calculated the DOS of tin dioxide. It's unit cell contains six atoms.
Later on, I constructed a 2x2x2 supercell and did the same thing.
I have checked my POSCAR. I am quite sure that it is correct.
Unfortunately, I found that the DOS of this supercell calculation is
quite different from the unit cell calculation.

Specifically, the DOS near the Fermi energy is smooth in the unit cell
calculation, but there is a small peak near the Fermi energy in the supercell calculation.

I really want to know what's going wrong in my case.

Thanks for your reply.

Hi,

We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.

Best wishes,

VASP