[CP2K-user] [CP2K:19188] SCF convergence issus ( Interlayer ion insertion calculation of layered MnO2)

[dockery liu]

Dear all, 

In calculating the ion insertion between layers of hexagonally 
structured birnessite (MnO2), we encountered the problem of SCF not 
converging. 

When there is no ion insertion, SCF converges smoothly. Once Li or K atoms 
are inserted in the interlayer, SCF fails to converge. 

May I know how to solve this problem, below is my input file.

Thanks in advance,
Tong Liu

-- 
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/50547372-09e0-4411-b07d-4aefc0568e5cn%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230809/5aee1079/attachment-0001.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: empty.inp
Type: chemical/x-gamess-input
Size: 4291 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230809/5aee1079/attachment-0002.inp>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: K_inserted.inp
Type: chemical/x-gamess-input
Size: 4519 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230809/5aee1079/attachment-0003.inp>