I am new to CP2K and doing a geometry optimization for a cluster. At the beginning everything looks good, each SCF step takes about 13 seconds, the energy drops quickly and the convergence looks like it converges in a few steps. But after some time, the SCF step time quickly increased to a few hundred seconds and then to 3000 seconds. I checked everything but found no error.enter image description here

Could you please provide me with some advise, thank you !

Best, Jessie

  • 3
    $\begingroup$ Please provide your CP2K input. $\endgroup$
    – Hayden S
    Jul 9 at 20:52


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