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

[Lucas Bandeira]

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
> --
> You received this message because you are subscribed to the Google Groups
> "cp2k" group.
> To unsubscribe from this group and stop receiving emails from it, send an
> email to cp... at googlegroups.com.
> To view this discussion on the web visit
> https://groups.google.com/d/msgid/cp2k/CAM1%3DHZm0WxJwKD4LrhCCER75TMOYryC6Ka685NydKzP6S8eyQQ%40mail.gmail.com
> <https://groups.google.com/d/msgid/cp2k/CAM1%3DHZm0WxJwKD4LrhCCER75TMOYryC6Ka685NydKzP6S8eyQQ%40mail.gmail.com?utm_medium=email&utm_source=footer>
> .
>
> --
> You received this message because you are subscribed to the Google Groups
> "cp2k" group.
> To unsubscribe from this group and stop receiving emails from it, send an
> email to cp... at googlegroups.com.
> To view this discussion on the web visit
> https://groups.google.com/d/msgid/cp2k/80e6f8fc-f5a9-e2b8-80c2-406eeac7b1b2%40gmail.com
> <https://groups.google.com/d/msgid/cp2k/80e6f8fc-f5a9-e2b8-80c2-406eeac7b1b2%40gmail.com?utm_medium=email&utm_source=footer>
> .
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20210628/6fe7bbf0/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: CP2K.out
Type: application/octet-stream
Size: 54404 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20210628/6fe7bbf0/attachment.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: CP2K.in
Type: application/octet-stream
Size: 1870 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20210628/6fe7bbf0/attachment-0001.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: CO_GPW.out
Type: application/octet-stream
Size: 21447 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20210628/6fe7bbf0/attachment-0002.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: CO_GPW.inp
Type: application/octet-stream
Size: 1883 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20210628/6fe7bbf0/attachment-0003.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: CO_GAPW.out
Type: application/octet-stream
Size: 26090 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20210628/6fe7bbf0/attachment-0004.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: CO_GAPW.inp
Type: application/octet-stream
Size: 1877 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20210628/6fe7bbf0/attachment-0005.obj>