Why Might PDOS Diagrams Vary for Identical Atoms in BaTiO3?

[Sheng]

Hi. I am currently calculating PDOS of oxygen atoms in cubic phase of BaTiO3 using Abinit package. In cubic phase the 3 oxygen atoms in the primitive cell of BaTiO3 are identical and related by space group symmetry.

Should I expect exactly the same PDOS diagrams for all three oxygen atoms?
I ask this because the PDOS diagrams I got, while well defined in energy boundaries, differs in its intensity and relative trend within the energy boundary.

Thank you.

 

[BigJDubs]

In general, you should expect the PDOS diagrams for all three oxygen atoms to be similar, but not necessarily identical. This is because the PDOS diagrams can be affected by the environment of the atom in the lattice, which can differ slightly between the three oxygen atoms in the primitive cell. Additionally, slight numerical errors can also affect the intensity of the PDOS diagrams.