[CP2K-user] [CP2K:13152] Re: Metallic system SCF convergence

[Виктор Овсянников]

Thank you very much

ср, 22 апр. 2020 г., 12:45 Fabian Ducry <fabia... at gmail.com>:

> Hi,
>
> You should switch to broyden mixing and lower the mixing fraction.
> I added
>       &MIXING
>         METHOD BROYDEN_MIXING
>         ALPHA 0.18
>       &END MIXING
> to the DFT%SCF section and the SCF converged nicely. You might want to
> play around a bit with ALPHA to find an optimal value for your system.
>
> Best,
> Fabian
>
> --
> 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/e510e60d-6c39-484b-b539-ce2e328b0b1d%40googlegroups.com
> <https://groups.google.com/d/msgid/cp2k/e510e60d-6c39-484b-b539-ce2e328b0b1d%40googlegroups.com?utm_medium=email&utm_source=footer>
> .
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20200422/8428d528/attachment.htm>