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.
promotion energy
Moderators: Global Moderator, Moderator
-
mukul
- Newbie
- Posts: 8
- Joined: Wed Jul 20, 2005 9:31 am
- License Nr.: 319
- Contact:
promotion energy
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.
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.
Last edited by mukul on Thu Mar 29, 2007 12:44 am, edited 1 time in total.
-
admin
- Administrator
- Posts: 2921
- Joined: Tue Aug 03, 2004 8:18 am
- License Nr.: 458
promotion energy
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.
Last edited by admin on Thu Mar 29, 2007 9:12 am, edited 1 time in total.