2
$\begingroup$

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

$\endgroup$
1
  • 3
    $\begingroup$ Please provide your CP2K input. $\endgroup$
    – Hayden S
    Jul 9 at 20:52

0

Your Answer

By clicking “Post Your Answer”, you agree to our terms of service, privacy policy and cookie policy