[CP2K-user] [CP2K:19648] Inorganic optimization SCF convergence

[nat zip]

Hello all,

I am having trouble getting an inorganic supercell of LaCl to optimize. I 
have tried using diagonalization, DIIS and CG minimizers with OT, and 
varying ALPHA and EPS_SCF. It is important to note that the system is +1 
charge due to a missing Cl atom. None of the SCF iterations converge before 
reaching 300 steps. Thank you for any suggestions. 

Best regards,
Kyle

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