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

[Lucas Bandeira]

Sorry, I have sent the email by accident without finishing it.

Attached (in the previous email) are the input and corresponding output
files that I have used for the calculations with GAPW and GPW.

Yours faithfully,

Lucas Bandeira

On Mon, Jun 28, 2021 at 2:45 PM Lucas Bandeira <bandeir... at gmail.com>
wrote:

> 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/d2f36d3b/attachment.htm>