[CP2K-user] [CP2K:16880] SCF did not convergence in hybrid ADMM

Geng Sun sungengdft at outlook.com
Sun Apr 24 23:41:36 UTC 2022

Dear CP2K users,
I am trying to optimize a FeN4 structure using hybrid functional (HSE06).
I started with a converged wavefunction from PBE functional, but I can not the SCF fully converged in the subsequent HSE06.

Attached is my input file and the output.

Thank you very much for your suggestions,
Best Wishes,

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