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

Dev Rana dev.... at gmail.com
Thu Nov 5 21:21:02 UTC 2020

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
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