Density of states (DOS) Nickel

[msaad22@uic.edu]

Hello,
I am beginner in dft calculation, I am calculating the density of states for an atom on nickel surface (111) using spin polarized and tetrahedron method.
My Questions are
1- Is output density of states from DOSCAR for valence electrons only or include the core electrons ?
2- When plotting pdos for orbitals, S orbital seems that it has no pdos, however, in vasp potential, the no. of valence electron for Ni is 10 which seems that it include the 4s and 3d orbitals ?
Attached picture for PDOS.

Thanks,

[alexey.tal]

Dear msaad22,

1) DOSCAR only includes the electrons described as valence in the corresponding POTCAR file.
2) The density of s-electrons is much smaller, so it might be hard to see in the DOS plot. You can find the electron density of s-orbitals in the OUTCAR after lines

Code: Select all

 total charge
# of ion       s       p       d       f       tot
--------------------------------------------------
    1        0.488   0.486   8.232   0.013   9.220

[msaad22@uic.edu]

Dear Alexey,
Thank you for your reply. There are still some points confusing me.
1- After looking into the total charge in OUTCAR, I expected to see values for s, and d orbitals only as indicated they are the valence orbitals, however, I found a value also for the p orbital.
2- Looking at the DOS in the previous question, I expected to see considerable value at fermi level which is zero energy in my case because nickel is metal, however the DOS of state was almost zero.

Thank you again,