<html xmlns:v="urn:schemas-microsoft-com:vml" xmlns:o="urn:schemas-microsoft-com:office:office" xmlns:w="urn:schemas-microsoft-com:office:word" xmlns:m="http://schemas.microsoft.com/office/2004/12/omml" xmlns="http://www.w3.org/TR/REC-html40"> <head> <meta http-equiv="Content-Type" content="text/html; charset=utf-8"> <meta name="Generator" content="Microsoft Word 15 (filtered medium)"> <style></style> </head> <body lang="EN-US" link="blue" vlink="purple"> <div class="WordSection1"> <p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">Dev,<o:p></o:p></span></p> <p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"><o:p> </o:p></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).<o:p></o:p></span></p> <p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"><o:p> </o:p></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"><o:p></o:p></span></p> <p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"><o:p> </o:p></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"> cp...@googlegroups.com <...@googlegroups.com> <b>On Behalf Of </b>Dev Rana<br> <b>Sent:</b> Mittwoch, 3. Juni 2020 20:49<br> <b>To:</b> cp2k <...@googlegroups.com><br> <b>Subject:</b> Re: [CP2K:13447] Is it possible to run a Andressui or Fattebert Solvation Model with Molecular Dynamics?<o:p></o:p></span></p> <p class="MsoNormal"><o:p> </o:p></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. <o:p></o:p></p> <div> <p class="MsoNormal"><o:p> </o:p></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. <o:p></o:p></p> <div> <p class="MsoNormal"><o:p> </o:p></p> </div> <div> <p class="MsoNormal">I was originally using Diagonalization method for the SCF, but the convergence column was migrating over 1. <o:p></o:p></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. <o:p></o:p></p> </div> <div> <p class="MsoNormal"><o:p> </o:p></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. <o:p></o:p></p> </div> <div> <p class="MsoNormal"><o:p> </o:p></p> </div> <div> <p class="MsoNormal">Thank you so much for all your help thus far! I really appreciate it!<o:p></o:p></p> </div> <div> <p class="MsoNormal"><o:p> </o:p></p> </div> <div> <p class="MsoNormal">Best Regards,<o:p></o:p></p> </div> <div> <p class="MsoNormal">Dev<br> <br> On Wednesday, June 3, 2020 at 12:42:32 PM UTC-4, Matthias Krack wrote:<o:p></o:p></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" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">Yes.</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"> </span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><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 href="javascript:" target="_blank">c...@googlegroups.com</a> <<a href="javascript:" target="_blank">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 href="javascript:" target="_blank">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><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> <o:p></o:p></p> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto">As the question in the subject suggests, is it possible to run a solvation model with MD?<o:p></o:p></p> </div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto">-- <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="javascript:" target="_blank">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" target="_blank"> https://groups.google.com/d/msgid/cp2k/6b67935a-b8b5-4e7d-b2b7-75b03cfbd73e%40googlegroups.com</a>.<o:p></o:p></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 href="mailto:cp2k+unsu...@googlegroups.com">cp2k+unsu...@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"> https://groups.google.com/d/msgid/cp2k/206d8b04-4fb7-4076-8ad6-d7f609f50bf6%40googlegroups.com</a>.<o:p></o:p></p> </div> </body> </html>