<div dir="ltr">Hi Matthias,<div><br></div><div>Thank you for your input. I understand that as the distance from C1 (carbon #1) to C2 (carbon #2) increases, the band gap decreases until only the valence electrons remains. When the distance between atoms becomes short, the electrons converge into the conduction band which allows a bond to form with overlapping electrons. Therefore, since my electrons were so far apart, they had no band gap to overcome. I understand your rationale for using a spin polarized run or smearing, and I have tried this using a 6 membered carbon ring, instead. i.e. all 6 atoms are close. Using SCCS & MD, it tells me that I need a stress tensor enabled. So I turn it on, then it says that SCCS is not configured for using the stress tensor. Therefore, I can't really run SCCS with MD, unless I use a SCF OT method. </div><div><br></div><div>I guess I just don't understand how to run SCCS and MD with my system in which I'd like to see a reaction occurring between the 6 carbon atoms as they react into a ring or chain. What would you suggest?</div><div><br></div><div>I apologize for the many questions, I'm a complete newbie with this stuff, with very little guidance as I am self-teaching these topics. </div><div><br></div><div>Best Regards,</div><div>Dev<br><br>On Thursday, June 4, 2020 at 4:54:09 AM UTC-4, Matthias Krack wrote:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"> <div lang="EN-US" link="blue" vlink="purple"> <div> <p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d">Dev,</span></p> <p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d"> </span></p> <p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d">your setup of a system of six separated carbon atoms does not have a band gap and the addition of an implicit solvent won’t change that most likely. The problem should show up already for a single isolated carbon atom which you can converge either as a triplet within a spin polarized run (LSD and MULTIP 3) or with smearing, i.e. with a fractional occupation of 2/3 for the three degenerated C 2p orbitals. The latter approach works only with diagonalization (try broyden_mixing).</span></p> <p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d"> </span></p> <p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d">Matthias</span><span style="font-size:10.0pt;font-family:"Calibri",sans-serif;color:#1f497d"> </span><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d"></span></p> <p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d"> </span></p> <p class="MsoNormal"><b><span style="font-size:11.0pt;font-family:"Calibri",sans-serif">From:</span></b><span style="font-size:11.0pt;font-family:"Calibri",sans-serif"> <a rel="nofollow">c...@googlegroups.com</a> <<a rel="nofollow">c...@googlegroups.com</a>> <b>On Behalf Of </b>Dev Rana<br> <b>Sent:</b> Mittwoch, 3. Juni 2020 20:49<br> <b>To:</b> cp2k <<a rel="nofollow">c...@googlegroups.com</a>><br> <b>Subject:</b> Re: [CP2K:13447] Is it possible to run a Andressui or Fattebert Solvation Model with Molecular Dynamics?</span></p> <p class="MsoNormal"> </p> <div> <p class="MsoNormal">Thank you for the confirmation Matthias! Would you be able to look at my input file? I'm having trouble with SCF convergence and my Andreussi model set up. </p> <div> <p class="MsoNormal"> </p> </div> <div> <p class="MsoNormal">I'm trying to simulate 6 carbon atoms randomly placed as they migrate through a molten Al system, using MD. Using the solvation model, I've set up my 6 C atoms and have a dieletric constant of 80. I'm also attaching my latest output file. </p> <div> <p class="MsoNormal"> </p> </div> <div> <p class="MsoNormal">I was originally using Diagonalization method for the SCF, but the convergence column was migrating over 1. </p> </div> <div> <p class="MsoNormal">I then tried using OT with minimizer DIIS, Full_ALL preconditioner and 0.001 energy_gap, as recommended for OT, and it stays below 1, however it never converges. </p> </div> <div> <p class="MsoNormal"> </p> </div> <div> <p class="MsoNormal">I'm also running this simulation without a solvation model using a full system of 256 Al atom and 6 carbon atoms randomly placed in the system for comparison, with no issues of convergence, i.e. each SCF converges within 24-30 steps with each step taking about 22 seconds. </p> </div> <div> <p class="MsoNormal"> </p> </div> <div> <p class="MsoNormal">Thank you so much for all your help thus far! I really appreciate it!</p> </div> <div> <p class="MsoNormal"> </p> </div> <div> <p class="MsoNormal">Best Regards,</p> </div> <div> <p class="MsoNormal">Dev<br> <br> On Wednesday, June 3, 2020 at 12:42:32 PM UTC-4, Matthias Krack wrote:</p> <blockquote style="border:none;border-left:solid #cccccc 1.0pt;padding:0cm 0cm 0cm 6.0pt;margin-left:4.8pt;margin-right:0cm"> <div> <div> <p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d">Yes.</span></p> <p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d"> </span></p> <p class="MsoNormal"><b><span style="font-size:11.0pt;font-family:"Calibri",sans-serif">From:</span></b><span style="font-size:11.0pt;font-family:"Calibri",sans-serif"> <a>c...@googlegroups.com</a> <<a>c...@googlegroups.com</a>> <b>On Behalf Of </b>Dev Rana<br> <b>Sent:</b> Mittwoch, 3. Juni 2020 18:19<br> <b>To:</b> cp2k <<a>c...@googlegroups.com</a>><br> <b>Subject:</b> [CP2K:13443] Is it possible to run a Andressui or Fattebert Solvation Model with Molecular Dynamics?</span></p> <p class="MsoNormal"> </p> <div> <p class="MsoNormal">As the question in the subject suggests, is it possible to run a solvation model with MD?</p> </div> <p class="MsoNormal">-- <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>c...@googlegroups.com</a>.<br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/6b67935a-b8b5-4e7d-b2b7-75b03cfbd73e%40googlegroups.com?utm_medium=email&utm_source=footer" rel="nofollow" target="_blank"> https://groups.google.com/d/<wbr>msgid/cp2k/6b67935a-b8b5-4e7d-<wbr>b2b7-75b03cfbd73e%<wbr>40googlegroups.com</a>.</p> </div> </div> </blockquote> </div> </div> </div> <p class="MsoNormal">-- <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 rel="nofollow">c...@googlegroups.com</a>.<br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/206d8b04-4fb7-4076-8ad6-d7f609f50bf6%40googlegroups.com?utm_medium=email&utm_source=footer" rel="nofollow" target="_blank"> https://groups.google.com/d/<wbr>msgid/cp2k/206d8b04-4fb7-4076-<wbr>8ad6-d7f609f50bf6%<wbr>40googlegroups.com</a>.</p> </div> </div> </blockquote></div></div>