[CP2K-user] [CP2K:13680] Implicit solvent calculation cannot get converged

[li bingxin]

Dear Matthias,

Thanks for your help!

Best,
Bingxin

Krack Matthias (PSI) <matthi... at psi.ch>于2020年7月28日 周二10:52写道：

> No, the choice of an appropriate wavefunction optimizer depends rather on
> system type and setup, but OT is usually faster, especially for larger
> systems, and thus should be employed if possible.
>
>
>
> M.
>
>
>
> *From:* cp... at googlegroups.com <cp... at googlegroups.com> *On Behalf Of *li
> bingxin
> *Sent:* Dienstag, 28. Juli 2020 11:39
> *To:* cp... at googlegroups.com
> *Subject:* Re: [CP2K:13679] Implicit solvent calculation cannot get
> converged
>
>
>
> Hi Matthias,
>
>
>
> Thanks for your reply. Is OT method more suitable for the SCCS
> calculations?
>
>
>
> Best,
>
> Bingxin
>
>
>
> Krack Matthias (PSI) <matthi... at psi.ch>于2020年7月28日 周二10:37写道：
>
> Hi Bingxin
>
>
>
> SCCS is not implemented with k points in CP2K.
>
>
>
> Matthias
>
>
>
> *From:* cp... at googlegroups.com <cp... at googlegroups.com> *On Behalf Of *li
> bingxin
> *Sent:* Montag, 27. Juli 2020 11:38
> *To:* cp2k <cp... at googlegroups.com>
> *Subject:* [CP2K:13670] Implicit solvent calculation cannot get converged
>
>
>
> Dear CP2K users,
>
>
>
> Recently I am doing a MgO slab calculation in implicit water using SCCS
> block of CP2K. I used the Andreussi Method and chose the CD5 as the
> derivative method because it requires lower CUTTOFF. However, it seems that
> the SCF loops cannot get converged and do not show any tendency to get
> converged. I have tried changing the mixing method from BROYDEN Mixing to
> PULAY Mixing and also using smaller mixing alpha value (0.2,0.1). However,
> these methods did not work in this case.
>
>
>
> I have attached the input file as well as the output file here.
>
> Could anyone please help me on that? I am looking forward to your reply.
>
>
>
> Best Regards,
>
> Bingxin
>
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