[CP2K-user] [CP2K:19090] LiMnO2 isolated cluster

[Victor Volkov]

Dear Matthias:
good evening.

The example I try to deal with makes it apparent
that the CP2K fundamental trump-card (at present) is the OT protocol for
SCF.
May be, if any possible improvement - this would concern "only" the SCF.

(This reminds me the scf=xqc magic in "the alternative reality".)

So, giving a job for SCF developer might be the key for the future.
:-)
Please, forgive me: I wish the CP2K team would forgive me.
You are great !

However, I attach comparative sets of files for the LiMn3O4 case.
The performance is strikingly different.
Or, a proper match or "two miss-conceptions" happened to compensate each
other
to yield a "suitability".

If you find a moment, a curiosity and a pit of energy to comment or
criticize, I would appreciate, much.
If one of those is damaged - please, forgive and disregard.

Nice weekend.
With best,
Victor

PS:
After two days, I am still "hurt" by your perspective on the dangling bonds
optimization.
:-)
Well, I think, any metal-organic system consists nothing but a stet of
dangling bonds, usually.
My data base accounts about 1000 systems: normal modes, mulliken, esp,
natural transition orbitals - all done proper.
All of them are just dangling bonds about a metal,
save the "core" metallocenes, roussin's salts and some  "core" cubanes.
Of course, trying to step from a solid state to a metal-organic is a puzzle.
Such chemistry blows my mind, in fact.
Victor






On Fri, Jul 7, 2023 at 4:35 PM Krack Matthias <matthias.krack at psi.ch> wrote:

> Dear Victor
>
>
>
> I doubt that you will get rid of all dangling bonds, because the actual
> oxidation and/or spin states of the atoms come from your “wish list” in
> order meet your (chemical) expectations based on the imposed stoichiometry.
> Anyway, you should adjust a few things in your input just to have any hope
> of success,  i.e. convergence:
>
>    - Use “analytic” or “MT” as PSOLVER
>    - Use “LSD”
>    - Try a larger smearing temperature, e.g. 1000-2000 K, that value is
>    not related to the ambient temperature
>    - Use a smaller mixing ALPHA, e.g. 0.1 instead of 0.4.
>
>
>
> HTH
>
>
>
> Matthias
>
>
>
> *From: *cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Victor
> Volkov <volkovskr at gmail.com>
> *Date: *Friday, 7 July 2023 at 14:13
> *To: *cp2k at googlegroups.com <cp2k at googlegroups.com>
> *Subject: *Re: [CP2K:19085] LiMnO2 isolated cluster
>
> Dear Matthias,
>
> thank you for the kind reply
>
> an for the explanations.
>
>
>
> I was thinking about the dangling bonds and about the nature of Manganese
> ions.
>
> Here is my current adaptation for LiMn3O4 material project mp-34650:
>
> where
>
> 1) there are no dangling bonds
>
> 2) all Mn2+ and Mn3+ are patterned to  sum-up a singlet.
>
> 3) DFT+U is introduced.
>
>
>
> In respect to smallness and deformations.
>
>
>
> Well, actually, in bio-inorganic systems, often (if not almost always),
> experiments concern
>
> properties of finite systems.
>
> A polypeptide associating with a surface of a certain facet "never
> happens",
>
> though the PBC formalism is mesmerizingly inviting, indeed.
>
>
>
> This is why, I believe addressing structure and electronics of such small
> clusters,
>
> as I try to manipulate with, are more likely to attract attention in the
> near future
>
> as "realistic" imaginative representations to model electromagnetism upon
>
> organic binding.
>
>
>
> Also, I think, computing optical properties when stepping away from the
> systems under PBC
>
> might be more feasible and realistic.
>
>
>
> Thank you.
>
> With best regards,
>
> Victor
>
>
>
> On Fri, Jul 7, 2023 at 2:37 PM Krack Matthias <matthias.krack at psi.ch>
> wrote:
>
> Dear Victor
>
>
>
> Converging such a small isolated cluster with a lot of unsaturated oxygen
> atoms (i.e. dangling bonds) at the surface will be very difficult. And even
> if you can converge it, the structure will most likely undergo strong
> deformations during a structure relaxation.
>
>
>
> Best
>
>
>
> Matthias
>
>
>
> *From: *cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Victor
> Volkov <volkovskr at gmail.com>
> *Date: *Thursday, 6 July 2023 at 23:20
> *To: *cp2k <cp2k at googlegroups.com>
> *Subject: *[CP2K:19074] LiMnO2 isolated cluster
>
> Dear users
>
> I am exploring various Li/Mn/O2 isolated (non-periodic) clusters.
>
> Here is a usual-regular fail for the high spin LiMnO2 case
>
> according the material project LiMnO2_Pmmn_mp-754881.
>
>
>
> This is a case of high spin NEL setting.
>
> I report this that you would not need to try.
>
> I am preparing testing antiferromagnetic NEL cases
>
> and magnetization representations as well.
>
>
>
> I believe, understanding the ocean of CP2K collapses
>
> to spot the islands of stable solutions
>
> for Li/Mn/O2 (and analogous composites) is important
>
> for humanity to progress.
>
>
>
> Do not be too strict on my drive: I live for year on my savings without
> any support
>
> in the country of no humility.
>
>
>
> I hope to stimulate students and researchers to post such questions
>
> to be berserk and help CP2K excellence.
>
>
>
> Victor
>
>
>
>
>
>
>
>
>
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