[CP2K-user] [CP2K:19189] Re: SCF convergence issus ( Interlayer ion insertion calculation of layered MnO2)

dockery liu liutong369 at gmail.com
Thu Aug 10 06:56:34 UTC 2023

Also, the birnissite structure was built under D6h symmetry, while cp2k 
(version 2023.2) was not detect this symmetry, but find C2/m symmetry.
Here is the printed symmetry information. 
Even when I changed the "EPS_SYMMETRY" value, D6h symmetry cannot be found.
Crystal Symmetry Information
       International Symbol:                                               
       Point Group Symbol:                                                 
       Schoenflies Symbol:                                                 
       Number of Symmetry Operations:                                       
On Thursday, August 10, 2023 at 2:47:00 PM UTC+8 dockery liu wrote:

> 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

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