[CP2K-user] [CP2K:19664] SCF run not converaged

[Zhaoyu Tang]

Dear everyone, 
when I was doing the calculation of the movement of sodium ions on 
graphene, I ran 211 steps, and the SCF did not converge at each step. Is it 
because I have too many atoms (256)? Or which cut-off parameters are not 
appropriate? Or do I need to optimize the structure of the model first and 
then perform the AIMD calculation?

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