Density of states (DOS) Nickel
Posted: Wed Apr 05, 2023 7:07 am
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,
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,