[Wien] How to simulate the ionic state of a compound?

[Abderrahmane Reggad]

Dear wien users

I want to simulate the NiO compound in its ionic state. We know that the Ni
and O atoms have in their neutral state the atomic numbers 28 and 8
respectively.

Now, if we want to study the ionic state of the compound Ni+2O-2, should we
modify the atomic numbers to Z=26 for Ni and Z=10 for O, or the wien2k code
do the operation instead of us?

NB: When I change the Z number for Ni atom I found a change in the energy
value.


Best regards
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