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,
Density of states (DOS) Nickel
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Density of states (DOS) Nickel
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Re: Density of states (DOS) Nickel
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
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
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Re: Density of states (DOS) Nickel
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,
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,