Hello,<div><br></div><div>The attached input will converge and complete the cell optimization with CP2K 7.1.  The first SCF will converge in 123 steps.  If I change ALPHA to 0.4, it'll converge faster.</div><div><br></div><div>However, the input will NOT converge with CP2K 2022.1.  It just oscillates with a converges near 0.01 to 0.001.</div><div><br></div><div>I would ask what changed between versions, but I'll guess a lot?</div><div><br></div><div>Anyway, does anyone know why there's such a big difference?</div><div><br></div><div>Thanks,</div><div>Frank</div>

<p></p>

-- <br />
You received this message because you are subscribed to the Google Groups "cp2k" group.<br />
To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>.<br />
To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/6af5c87d-b2a2-4176-b3b9-46956ae86c06n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/6af5c87d-b2a2-4176-b3b9-46956ae86c06n%40googlegroups.com</a>.<br />