[CP2K-user] [CP2K:14160] How does CP2K handle CHARGE in Periodic boundary conditions?

[Dev Rana]

Thank you! That is incredibly helpful!

In most other systems, Schrodinger or LAMMPS or GROMACS, I've seen that an 
additional CHARGE in a PBC will result in an infinite charge which 
effectively makes a PBC/CHARGE useless. 

On Monday, November 2, 2020 at 2:06:40 PM UTC-5, tkuehne wrote:
>
> Yes, it concerns the unit cell only and entails a uniformly distributed 
> compensation charge to neutralize the cell for the Ewald summation. 
>
> Best, 
> Thomas
>
> Am 02.11.2020 um 17:36 schrieb Dev Rana <d... at gmail.com <javascript:>>:
>
> How does CP2K handle CHARGE in Periodic boundary conditions?
>
> I would expect a case such as this to be an infinitely charged system, but 
> would like to verify if this is true for CP2K or does it intelligently only 
> apply it to the original unit cell?
>
> Thank you!
>
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> ==============================
> Thomas D. Kühne
> Dynamics of Condensed Matter
> Chair of Theoretical Chemistry
> University of Paderborn
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