[CP2K-user] [CP2K:20468] Slow SCF convergence

[Tian-Ning Chen]

Dear CP2K expert

As I try to perform cell optimization for my zeolite system, the SCF 
convergence seems to be normal. (See the first three attachments) However, 
after adding methanol as adsorbate, SCF cannot converge in 1000 steps when 
I try to perform geometry optimization. (See last three attachments)

Can someone provide a clue on this difference?

By the way, I am using a CUTOFF = 360 Ry and REL_CUTOFF = 80 Ry. Are those 
relevant to SCF convergence issue?

Much appreciation for your help!


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