[Wien] Superposition of charged atoms

[Laurence Marks]

I am not sure if I understand your question well enough to answer it, but
let me make a guess. You want to create a cell with two ions, Na+0.4 and
Cl-0.4 where the two ions are well separated so they do not interact, and
then calculate the energy (?) or something similar in the standard way.

Unfortunately I am 99.99% certain [1] that this won't work as you cannot
tell the Na to stay +0.4, and the Cl -0.4. Almost certainly the Na states
are higher than the Cl, so you will end up with Na +1 and Cl -1.  In Wien2k
we cannot tell electrons where to go [1].

It may be that you want to start a normal calculation with Cl -0.4 and let
it go from there -- you will almost certainly need to use a WATSON radius
for this (see UG).

[1] N.B., there is a 0.01% chance that a fixed spin-moment calculation with
a moment of 0.8 might work.


On Tue, Jul 21, 2020 at 10:12 AM Georg Eickerling <
georg.eickerling at physik.uni-augsburg.de> wrote:

> 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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-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
Corrosion in 4D: www.numis.northwestern.edu/MURI
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
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