[CP2K-user] [CP2K:19074] LiMnO2 isolated cluster

[Victor Volkov]

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   



 

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/32737a60-546d-447d-b19e-d6f0898053e9n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230706/61a25009/attachment-0001.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: LiMnO2.inp
Type: chemical/x-gamess-input
Size: 5652 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230706/61a25009/attachment-0001.inp>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: LiMnO2.out
Type: application/octet-stream
Size: 31529 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230706/61a25009/attachment-0001.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: LiMnO2_Pmmn_mp-754881.xyz
Type: chemical/x-xyz
Size: 2784 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230706/61a25009/attachment-0001.xyz>