[Pw_forum] Potentials between two charged particles

[Stefano de Gironcoli]

the code can perform calculation for charged system using the variable 
tot_charge.
By default the code performs the calculation for a periodic system 
(adding a compensating background to eliminate the G=0 divergence).
In the limit of large cells this eventually converge to the isolated case.
There are various techniques to perform calculations for isolated 
systems with smaller cells.
Read carefully the description of assume_isolated variable in the system 
namelist
best,

   Stefano de Gironcoli - SISSA and DEMOCRITOS

Baowei Liu wrote:
> Dear all members,
>
> I am trying to calculate the potential between two ions, -- A(+2) and A(+1)
> for example. When the two ions are far away from each other, there's only
> Coulumb potential. But when the two ions are close enough, the electron
> distribution will be important for the potential.  Can QE be used to
> calculate the energy or charge density for a system of two charged
> particles? It will be great if QE can give the energy for different
> distances. Just setting the tot_charge (=+3 in this example) is kind of not
> what I want.
> Thanks in advance.
>
> Baowei Liu
>
>   
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