[CP2K-user] [CP2K:20806] SCF not converge

[Tian-Ning Chen]

Dear CP2K experts

I am trying to perform geometry optimization by fixing some atoms of 
adsorbate. The optimized structure will be used as initial guess for dimer 
calculation. After 5 steps of geometry optimization, the SCF cannot 
converge. The energy keeps jumping in SCF cycles. Recently I switch from 
Gamma point to KPOINTS with "MONKHORST-PACK 2 2 1" to improve the accuracy 
of force evaluation, this issue happens since then.

[image: Screenshot 2024-10-23 113727.png]

Input and output files are attached. Much appreciation if you can provide 
thoughts about this issue.

Thank you,

Tian-Ning Chen

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