[CP2K-user] [CP2K:15644] Atomic Forces too Low

[Fabian Ducry]

Hi Lucas

The forces are zero because of symmetry (the 1E-13 Ha is noise). You 
should check the pressure (stress tensor) instead. Alternatively, you 
can perform a volume optimization and check the convergence of the 
lattice parameter wrt. k-point grid.

Cheers Fabian

On 28.06.2021 19:00, Lucas Bandeira wrote:
> Dear cp2k community,
>
> I am trying to analyze k-points convergence for a Au bulk, but I am 
> facing a problem: the atomic forces are too small. They are of the 
> order of 1E-13 Ha. Then, when I try to compute the atomic forces 
> between two consecutive grids, they are of the order of 1E-14 Ha, much 
> lower than the threshold I use, 4.5E-4 Ha (the default maximum atomic 
> force used in cp2k geometry optimization). So basically it means that 
> the results will be the same no matter the k-point mesh I choose, from 
> a 1x1x1 to a 15x15x15 mesh. Can somebody help me to solve this 
> problem? Attached are one of the inputs that I have used and the 
> corresponding output.
>
> Yours sincerely,
>
> Lucas Bandeira
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