<div dir="ltr"><div>Hello,</div><div></div><div>I am not a VASP expert but from your input files, there are differences between the reported level of theory and the one you are using.<br></div><div><br></div><div>1. BASIS_SET DZVP-MOLOPT-SR-GTH<br></div><div>You are using a gaussian-plane-wave (GPW) scheme with the MOLOPT basis set and plane waves with a cutoff at 400 Ry while the authors report using a plane-wave only scheme with a cutoff at 500 Ry.</div><div>2. SCHEME MONKHORST-PACK 1 1 6 <br></div><div>You are sampling the Brillouin zone with a 1 x 1 x 6 grid, while the authors report using a 4 x 4 x 1 grid. I believe this can make a large difference as you are sampling the Brillouin zone very differently. <br></div><div>3. PARAMETER_FILE_NAME dftd3.dat</div><div>You are using the D3 dispersion correction while authors use the D2 correction.</div><div>4. METHOD FERMI_DIRAC</div><div>You are using Fermi smearing which the authors do not report using.</div><div>5. MULTIPLICITY 2</div><div>You are setting the spin multiplicity in your calculations while I believe the spin multiplicity is relaxed by default in VASP spin-polarized calculations. You set a multiplicity of 2 which may not be the ground state of your system, especially if more than 1 Cu atom is Cu(II).<br></div><div><br></div><div> I would say points 2 & 5 are most likely responsible for your issue, but maybe someone with more expertise in VASP can weigh in.</div><div><br></div><div>Take care,</div><div>Quentin PESSEMESSE</div><div>Univ Lyon / ETH Zurich</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, Jul 13, 2022 at 9:09 AM Lei Chen <<a href="mailto:lei.chen.bty038@gmail.com" target="_blank">lei.chen.bty038@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">the input file is here<br><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Wednesday, 13 July 2022 at 08:01:02 UTC+1 Lei Chen wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><p>Hi there,</p><p> 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" src="https://groups.google.com/group/cp2k/attach/1c8d2db0092be/Screenshot%202022-07-13%20075722.png?part=0.1&view=1" width="525px" height="116px"></p><p><img alt="Screenshot 2022-07-13 075741.png" src="https://groups.google.com/group/cp2k/attach/1c8d2db0092be/Screenshot%202022-07-13%20075741.png?part=0.2&view=1" width="464px" height="348px"><br></p><p>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:</p><p><img alt="Screenshot 2022-07-13 075807.png" src="https://groups.google.com/group/cp2k/attach/1c8d2db0092be/Screenshot%202022-07-13%20075807.png?part=0.3&view=1" width="534px" height="183px"><br></p> <p>Thanks for your help and any suggestion.</p> <p> </p> <p>Sincerely</p> <p> </p> <p>Lei Chen</p></blockquote></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" target="_blank">cp2k+unsubscribe@googlegroups.com</a>.<br> 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" target="_blank">https://groups.google.com/d/msgid/cp2k/270ae033-2f61-47aa-9c46-f5eaf1b75069n%40googlegroups.com</a>.<br> </blockquote></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/CAEqLeUKuU5Chw6wuUeVCDBEdGCDKHx1e687b-u72HhcAQ3xH1Q%40mail.gmail.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/CAEqLeUKuU5Chw6wuUeVCDBEdGCDKHx1e687b-u72HhcAQ3xH1Q%40mail.gmail.com</a>.<br />