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

[pieper]

DFT in general and Wien2k especially are there to tell you with 
remarkably high precision what the charge distribution in a given 
structure actually looks like. Thats FAR better than any hand-waving Ni 
is 2+, O 2-. If you don't like what DFT tells you and want to draw some 
fictitious ionic representation of NiO, take xcrysden, plot the 
structure, and add labels saying that the (maybe) red circles are Ni2+ 
and the (maybe) blue circles are O2-.

It should be obvious to you from your lectures and readings on solid 
state physics that the total energy depends on Z. If you change the 
nuclear charge Z you change the element at that position. One can adjust 
the number of electrons and their starting distribution in Wien2k, but I 
plainly won't tell you how. You will learn much more if you find out 
yourself - start with the User Guide and a solid state physics text 
book.



---
Dr. Martin Pieper
Karl-Franzens University
Institute of Physics
Universitätsplatz 5
A-8010 Graz
Austria
Tel.: +43-(0)316-380-8564


Am 22.08.2017 12:19, schrieb 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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