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

[Abderrahmane Reggad]

Thank you Pieper and Luania for the deep explanations

Now the picture is very clear to me. Before i didn't know how does a dft
code work and somestime I have ambiguities between what magnetudes can we
manage in a dft code (wien2k) and those got from results of calculation.

Thank you again Luania for the articles

Best regards

2017-08-24 1:23 GMT+01:00 Abderrahmane Reggad <jazairdz at gmail.com>:

> 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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