On Tue, Aug 22, 2017 at 11:41:53PM +0200, pieper wrote:
> my response to Abderrahmane Reggad appears perhaps a little harsh. It
> was not meant that way. I wanted to emphasize that in my view the idea
> of telling Wien2k (or any other DFT program) its result (where the
> electrons are) and
High Victor,
my response to Abderrahmane Reggad appears perhaps a little harsh. It
was not meant that way. I wanted to emphasize that in my view the idea
of telling Wien2k (or any other DFT program) its result (where the
electrons are) and to simulate properties from there is completely
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
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
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