[CP2K:1981] counter charge

Teodoro Laino teodor... at gmail.com
Thu Apr 9 14:01:32 UTC 2009

Dear Jun,

Just to avoid confusion, the neutralizing background charge is not 
something  manually added  in CP2K because
we don't like to have charged systems.. It comes out of the box from the 
EWALD summations and there's
nothing you can do to avoid it (the energy of a charged system would 
terribly diverge!!!)...
unless... unless your system is not charged..

The answer to your question is : no, it is not possible. And even if it 
would be possible, it may end up in problematic

Think about putting counterions, instead, in your simulation if you 
don't like to have charged systems.


Jun wrote:
> Hi all,
> I want to calculate a system with a net charge. I know cp2k will
> automatically apply a homogeneous neutralizing background charge with
> opposite sign in the simulation cell. Is it possible in cp2k to define
> an area with any shape (e.g. sheet or slab) in which the counter
> charge is evenly dispersed? Or any other way to do this?
> Many thanks, and happy Easter holiday.
> Jun
> >

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