Hi all,<div><br></div><div>I'm a newbie in using cp2k. When I did a geometry optimization, I found that the first ionic step took 128 steps but still didn't converge at all. However, when it came to the second inoic step, the convergence was significantly faster (converged within 15 cycles). I'm wondering what causes this issue and are there any ways to improve the convergence behavior of the first ionic step?</div><div><br></div><div>Thanks & Regards,</div><div>Hongyang </div>
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