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Posted: **Thu Mar 29, 2007 12:44 am**

How to calculate the energy of an atom for different electronic configuration?
Let me put it in a more specific way,

How to calculate the promotion energy between the d7 s2 and d8 s1 configuration of Cobalt atom.

energy ?
d7s2 ---------------------> d8 s1

I am trying with FERWE and FERDO tag

!

Thanks in advance.

Posted: **Thu Mar 29, 2007 9:12 am**

you are right: to calculate the promotion energy, you have to do 2 separate runs for the atom, with fixed occupancies. Please check the KS- eigenvalues and occupancies (0 or 1) of the converged calculation in OUTCAR and take the total energy difference.