[CP2K-user] [CP2K:19084] LiMnO2 isolated cluster

[Krack Matthias]

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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