site projected DOS
Posted: Sun Oct 13, 2013 12:45 am
I notice when I do site project DOS for atoms with only 2 valence electrons I get states projected onto s, p, and d, atomic orbitals. Should we quote a principle quantum number with these orbitals? Does VASP use the exact same s, p, and d functions (size/shape etc.) for all site projected DOS events for all atoms to simply give numbers for how the charge density goes onto these functions near the atoms of interest in the cell? i.e. principle quantum levels, whether the particular atoms of interest in their isolated state have d orbitals, for example, in their valence configuration etc. doesn't really come into what we are focusing on in DOSCAR because, like mentioned above, we are always just projecting whatever the density happens to be near any atom whatever onto the same (size/shape) s, p, and d orbitals (so we have a better understanding of the density in that energy-region etc.). Is this correct? If not why not?? Thanks!!!