[CP2K-user] [CP2K:16333] Convergence issue

[Martin Konôpka]

Dear Hongyang,

One reason of convergence difficulties may be the geometry that is far from
a relaxed one. In such cases I try to set a very loose SCF criterion (in
the initial stage of the relaxation). After some number of geometry steps,
I tighten the SCF criterion.

Best regards
Martin.

pi 3. 12. 2021 o 1:25 ma455... at gmail.com <ma455173220 at gmail.com> napísal(a):

> Hi all,
>
> I'm new in using CP2K.
> I'm currently calculating pure silicon with one vacancy, but the SCF
> calcualtion is very hard to converge. Could you please provide me some
> suggestions on improving this issue?
>
> Best,
> Hongyang
>
> --
> 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 cp2k+unsubscribe at googlegroups.com.
> To view this discussion on the web visit
> https://groups.google.com/d/msgid/cp2k/a2d9af27-175a-48d6-aaec-b63d708992a5n%40googlegroups.com
> <https://groups.google.com/d/msgid/cp2k/a2d9af27-175a-48d6-aaec-b63d708992a5n%40googlegroups.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 cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/CAE0%3D32ZxL6zYA6fn0XW98OMeGfrTXFAXag%2BVKJ926uh9HXnkjA%40mail.gmail.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20211203/d136d269/attachment.htm>