[CP2K-user] [CP2K:19211] Re: Total force calculated by cp2k is not zero

Marcella Iannuzzi marci.akira at gmail.com
Tue Aug 29 07:29:37 UTC 2023

Dear Junbo, 

If the error is small, it is most probably associated to the use of finite 
grids and atom-cantered basis functions.
Increasing the density of grid points and using smoothening procedures 
should improve the accuracy. 

On Sunday, August 27, 2023 at 5:28:33 PM UTC+2 Junbo Lu wrote:

> Dear all cp2k experts,
>   I performed DFT calculations for a lot of systems using CP2K. I found 
> that the forces on each atom always do not sum up to zero. In principle, 
> the total force should be zero because of translational symmetry of the 
> system. This fact can be reproduced by VASP.
>   With my best regards,
>   Junbo

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