Hi CP2K community,<div><br /></div><div>I hope you are doing well! I wanted to follow up on my inquiry. Please let me know if there are any clarifying questions I could address or if there is any additional information you need from me. I look forward to hearing from you.</div><div><br /></div><div>All my best,</div><div>Nick<br /><br /></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Tuesday, November 19, 2024 at 12:53:59 AM UTC-5 Nicholas Laws wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Hi CP2K Community,<div><br></div><div>I hope you are doing well! I am trying to conduct a high energy collision of a fast ion (EMI+) and a slow neutral (EMIBF4). After collision, fragmentation onsets complicating the convergence of the SCF (at timestep 53). I was wondering if there were any measures I could take to improve convergence after the molecules are fragmented? Additionally, I noticed that I get this error starting at timestep 32:</div><div><br></div><div> *** WARNING in hfx_energy_potential.F:587 :: The Kohn Sham matrix is not ***<br> *** 100% occupied. This may result in incorrect Hartree-Fock results. ***<br> *** Setting MIN_PAIR_LIST_RADIUS to -1 in the QS section ensures a fully ***<br> *** occupied KS matrix. For more information see FAQ: ***<br> *** <a href="https://www.cp2k.org/faq:hfx_eps_warning" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://www.cp2k.org/faq:hfx_eps_warning&source=gmail&ust=1732739378013000&usg=AOvVaw2KZJ6xjUpTtPK3z8eCSHNz">https://www.cp2k.org/faq:hfx_eps_warning</a> ***</div><div><br></div><div>I have set MIN_PAIR_LIST_RADIUS to -1, is there a reason this error arises later in the simulation?</div><div><br></div><div>I have attached the .inp, .out, trajectory, and velocity files. Please let me know if you have any questions, and I look forward to hearing from you!</div><div><br></div><div>All my best,</div><div>Nick</div></blockquote></div>
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