The ionic state is a result or an assumption?

This question is made by many researchers dealing with the ab-inition calculations and especially when working with the wien2k code.

To know the answer try to follow this discussion made in the wien mailing list around my question:

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

Abderrahmane Reggad Tue, 22 Aug 2017 03:20:12 -0700

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

Reference: https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16252.html