[CP2K-user] [CP2K:15319] Error: CPASSERT failed

[Lucas Bandeira]

Thank you, Matthias.

But it only holds for cell or geometry optimization? Because so far I have
performed SCF calculations using both k-points and USE_PREV_P as
extrapolation method, and it worked pretty well.

On Mon, May 10, 2021 at 5:40 AM Krack Matthias (PSI) <matthi... at psi.ch>
wrote:

> Hi Lucas
>
>
>
> The extrapolation method USE_PREV_P is not available with k points in CP2K
> v6.1. Either you use the latest CP2K release (or the trunk version) or you
> switch to USE_GUESS as extrapolation method.
>
>
>
> HTH
>
>
>
> Matthias
>
>
>
> *Von:* cp... at googlegroups.com <cp... at googlegroups.com> *Im Auftrag von *Lucas
> Bandeira
> *Gesendet:* Sonntag, 9. Mai 2021 23:02
> *An:* cp... at googlegroups.com
> *Betreff:* [CP2K:15316] Error: CPASSERT failed
>
>
>
> Dear cp2k group,
>
>
>
> I am trying to optimize a Cu structure using cp2k interfaced with ASE, but
> after the first SCF the calculations are interrupted, and the following
> message is printed:
>
>
>
> *CPASSERT failed*
>
>
>
> Could somebody help me to solve this error?
>
>
>
> Attached are the ASE file that I am using, the cp2k input file that ASE
> generates, and the output file.
>
>
>
> Yours faithfully,
>
>
>
> Lucas Bandeira
>
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