the input file is here <div class="gmail_quote"><div dir="auto" class="gmail_attr">On Wednesday, 13 July 2022 at 08:01:02 UTC+1 Lei Chen wrote: </div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Hi there, I’m doing the cell optimization of phthalocyanine-based MOF structure and I found that result is quite different from the literature. Here is the result I got and the one in some paper.<img alt="Screenshot 2022-07-13 075722.png" width="525px" height="116px" src="https://groups.google.com/group/cp2k/attach/1c8d2db0092be/Screenshot%202022-07-13%20075722.png?part=0.1&view=1"><img alt="Screenshot 2022-07-13 075741.png" width="464px" height="348px" src="https://groups.google.com/group/cp2k/attach/1c8d2db0092be/Screenshot%202022-07-13%20075741.png?part=0.2&view=1"> It looks that the one I optimized using cp2k shows some twist and is not perfect planar structure. I think it should be the problem of parameter setting. But I get similar structure after increasing the convergence criterion and changing optimizer. So I want to check if there is any other prime parameter that affect the structure optimization result? here is the parameter in the paper using vasp and my input file of cp2k is attached:<img alt="Screenshot 2022-07-13 075807.png" width="534px" height="183px" src="https://groups.google.com/group/cp2k/attach/1c8d2db0092be/Screenshot%202022-07-13%20075807.png?part=0.3&view=1"> Thanks for your help and any suggestion. Sincerely Lei Chen</blockquote></div> -- You received this message because you are subscribed to the Google Groups "cp2k" group. 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>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/270ae033-2f61-47aa-9c46-f5eaf1b75069n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/270ae033-2f61-47aa-9c46-f5eaf1b75069n%40googlegroups.com</a>.