[CP2K-user] [CP2K:13244] Re: GEOMETRY OPT not converge

[shixun sun]

A lot of thanks for your reply,
Fabian Ducry <fabia... at gmail.com> 于2020年5月5日周二 下午1:59写道：

> Dear Shixun,
>
> There are several things you should do:
>  - decrease EPS_DEFAULT in DFT%QS to 1e-10, 1e-6 as you have it is not
> enough by far
>  - decrease EPS_SCF to 1e-7
>  - change SCF%MAX_SCF to 30 and add an OUTER_SCF to DFT%SCF
>        &OUTER_SCF
>          EPS_SCF 1e-7
>          MAX_SCF 30
>        &END OUTER_SCF
>  - change SCF%SCF_GUESS to RESTART
>  - increase MGRID%NGRID to 5
>
> I would also recommend to use BFGS instead of LBFGS for small systems
> (<1000 atoms).
>
> 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/cb390eb3-83d5-4da0-9a22-31922a35103b%40googlegroups.com
> <https://groups.google.com/d/msgid/cp2k/cb390eb3-83d5-4da0-9a22-31922a35103b%40googlegroups.com?utm_medium=email&utm_source=footer>
> .
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20200505/c30e1187/attachment.htm>