[CP2K-user] [CP2K:17508] Re: Carbon Nitride cell optimization not converging

[Xavier Bidault]

Sorry to hear that. I really works fine here. I was able to optimize your 
structure without any SCF issue.
Please find attached the input, an extract of the output showing the 40 
first steps and the 5 final steps of the optimization, and the full pdb 
files. I changed all the END by ENDMDL in the pdb file, so you can open it 
with Ovito and watch all the steps of the optimization (cell + atoms).

Xavier

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