[CP2K-user] [CP2K:12481] Energy changes abnormally in OT method during the GEO_OPT

[Patrick Gono]

Dear Xiao-kun,

Looking at your output, I noticed the value of the convergence parameter to
be "stuck" in some of the SCF loops. I have encountered this issue while
using the FULL_ALL preconditioner. Switching to FULL_SINGLE or
FULL_SINGLE_INVERSE solved the problem for me, although I did not dig
deeper to understand what the actual underlying issue was that caused this
behaviour.

In my case, the system was semi-metallic under PBE, with a very low band
gap. Even though I used a tiny value for ENERGY_GAP, and a near-optimized
starting geometry, some SCF loops turned pathological very much like in
your case. Switching to FULL_SINGLE apparently resolved the issue.

I am also open to any further suggestions or explanations by other experts
in the community, though.

Yours sincerely,
Patrick Gono

On Fri, Nov 8, 2019 at 5:40 PM Xiaokun <zhaoxia... at gmail.com> wrote:

> Hi，everyone！
>
> I am new one to CP2K and I am doing a Geo-optimization in a MOF. In the
> input file, I use the OT method, constrain the most atomes obtained from
> the experiment and relax the NO3- in the MOF cell. I want to find the
> resonable positions of the NO3- , cause the experiment cannot sure where
> NO3- it is.  And there seems to some errors in my output file. The energy
> changes abnomally in a scf. Did I set some keywords wrong？Can anyone give
> me some suggestions about my claculation? Attached are my input and output
> files. Thank you.
>
> Best wishes.
>
> Xiao-kun
>
>
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