[CP2K-user] [CP2K:18074] SCF run NOT converged

[Jessie wang]

Deal all,

I am doing an optimization of CeO2(100), but the SCF run is not converging. 
I have tried different parameters and options like MIXING method and 
different ALPHA values, DIAGONALIZATION, OT PRECONDITIONER options, MGRID 
etc but none of them worked. 
I really appreciate if anyone can help me or has any advice on this 
situation. Please see the setup details in the attachment. 

Best,

Jessie

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