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

[Abderrahmane Reggad]

Thank you for all for the rich discussion

If I introduce the Ni atom and I change the Z number to 27 or 26 it still
nickel because the atom is ont only Z and I change Z the number of neutrons
and protons still inchanged.As I mentionned when I have changed Z I have
observed that the total energy changes.

An other question: We suppose that the ionic state of NiO is a result from
the electron density , can we force this ionic state to be Ni+3S-3 and it's
yes how?

Best regards



2017-08-24 0:43 GMT+01:00 Abderrahmane Reggad <jazairdz at gmail.com>:

> Hello
>
> The reason for my question is that I don't how does a DFT code work and I
> want to know if the ionic state is a result or an assumption.
>
> Thank you for contribution to clarify the picture.
>
> Best regards
>
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