[Wien] Superposition of charged atoms

[Peter Blaha]

Negative ions are not stable in DFT.

However, you can stibilize them using a Watson sphere, i.e. a positively 
charged sphere of a certain radius.

For O2- a decent R is mentioned in the UG. For other ions you would have 
to optimize it. Eg. you can calculate the difference density and search 
for the R-W which gives the lowest difference with respect to an ionic 
solid.


Am 21.07.2020 um 17:12 schrieb Georg Eickerling:
> Dear WIEN2k users,
> 
> I have a somewhat strange question:
> 
> I have read (and tested) the advice in the FAQ concerning charged cells. The
> according HowTo leads to a "charged cell SCF" which is not want I want.
> 
> What I want is somewhat simpler, namely a superposition of independent charged
> atoms which in sum form a neutral cell, i.e. create a new_super.clmsum of
> non-interacting Na+0.4 and Cl-0.4 atoms, for example.
> 
> As described in the FAQ, messing around with the case.inst to create the
> cation works, but fails when trying to include the anion in the same way.
> 
> Is there any other trick to do this in Wien2k?
> 
> Thanks in advance and best regards,
> 
> Georg Eickerling
> 
> 
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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