[CP2K-user] [CP2K:15645] Atomic Forces too Low

Lucas Bandeira bandeir... at gmail.com
Mon Jun 28 17:45:58 UTC 2021


Thank you for your reply, Fabian.

But I have performed the same kind of calculations for a Cu bulk, and the
forces printed are much larger. I am attaching the input and output files.
In addition, I am analyzing cutoff and relative cutoff convergence for a CO
molecule. With the GPW, the printed forces were too low, but with the GAPW
the forces are much higher. Could you help me with that?

On Mon, Jun 28, 2021 at 2:09 PM Fabian Ducry <fabia... at gmail.com> wrote:

> 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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