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

dockery liu liutong369 at gmail.com
Thu Aug 10 06:47:00 UTC 2023

Dear all, 

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

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

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