[CP2K-user] [CP2K:19086] LiMnO2 isolated cluster

[Krack Matthias]

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<mailto: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<mailto:cp2k at googlegroups.com> <cp2k at googlegroups.com<mailto:cp2k at googlegroups.com>> on behalf of Victor Volkov <volkovskr at gmail.com<mailto:volkovskr at gmail.com>>
Date: Thursday, 6 July 2023 at 23:20
To: cp2k <cp2k at googlegroups.com<mailto: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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