[CP2K-user] [CP2K:21203] SCF convergence problem for high-energy geometries

[Andrew Qin]

Hello,

I want to perform single-point energy and force calculations on a condensed 
dodecane system (684 atoms, 18 chains) for geometries including a few 
strained/broken C–C bonds. While the SCF converges for geometries with 
single broken bond, I encounter convergence issues when multiple bonds (8) 
are broken. Input and output files for the multiple-bond case are attached.

I am using max_SCF 20 for inner SCF and 70 for outer SCF. After ~3 outer 
SCF iterations, the energy mostly stabilizes but then drops by 20 Hartrees 
at iteration 33. Are the any parameters I should change (so far I've tried 
changing the energy_gap and linesearch values)? Apologies if this is a 
basic issue—I am new to CP2K and DFT. For context, the energies and forces 
will be used to train a machine learning potential for polyethylene to 
capture C–C bond breaking, which is why I use a relatively strict 
convergence criteria and high grid cutoff.

Thank you!

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