<div>Hello,</div><div><br /></div><div>I tried using SCCS with a smaller system which is well converged without it and there I had no problem, so it was the system which led to problems. Thank you for your input!</div><div>For the convergence issues, if they continue to persist, I will open a new thread. I found out that the &CELL section was a bit problematic. Before it looked like this:</div><div><br /></div><div>&CELL<br /> ABC 36.20 33.51 3.85<br /> ALPHA_BETA_GAMMA 90.00 90.00 120.00<br /> PERIODIC XYZ<br /> &END CELL</div><div><br /></div><div>With the following section my geometry looks reasonable, although the energy jumps quite a bit around, going from reasonable energies which I found previously for my system (around -558) to insane values and then dropping back down<br />&CELL<br /> A 36.20 0 0<br /> B -19.35 33.51 0<br /> C 0 0 15.0<br /> PERIODIC XYZ<br /> &END CELL<br /><br /></div><div>So it seems my issues with SCCS where of different origin.</div><div><br /></div><div>Cheers, </div><div>Andreas</div><div><br /></div><br /><div class="gmail_quote"><div dir="auto" class="gmail_attr">Andreas Döll schrieb am Donnerstag, 12. Juni 2025 um 10:49:54 UTC+2:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><div><span style="color:rgb(29,28,29);font-family:Slack-Lato,Slack-Fractions,appleLogo,sans-serif;font-size:15px;font-style:normal;font-variant-ligatures:common-ligatures;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:left;text-indent:0px;text-transform:none;word-spacing:0px;white-space:normal;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial;display:inline;float:none">Hello Marcella,</span></div><div><span style="color:rgb(29,28,29);font-family:Slack-Lato,Slack-Fractions,appleLogo,sans-serif;font-size:15px;font-style:normal;font-variant-ligatures:common-ligatures;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:left;text-indent:0px;text-transform:none;word-spacing:0px;white-space:normal;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial;display:inline;float:none"><br></span></div><span style="color:rgb(29,28,29);font-family:Slack-Lato,Slack-Fractions,appleLogo,sans-serif;font-size:15px;font-style:normal;font-variant-ligatures:common-ligatures;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:left;text-indent:0px;text-transform:none;word-spacing:0px;white-space:normal;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial;display:inline;float:none">these covalent organic framework structures I want to study in the end via MD in lammps are porous structures (need partial RESP charges as input from DFT), so although solvent between layers is probably not possible,</span><br style="box-sizing:inherit;color:rgb(29,28,29);font-family:Slack-Lato,Slack-Fractions,appleLogo,sans-serif;font-size:15px;font-style:normal;font-variant-ligatures:common-ligatures;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:left;text-indent:0px;text-transform:none;word-spacing:0px;white-space:normal;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial"><span style="color:rgb(29,28,29);font-family:Slack-Lato,Slack-Fractions,appleLogo,sans-serif;font-size:15px;font-style:normal;font-variant-ligatures:common-ligatures;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:left;text-indent:0px;text-transform:none;word-spacing:0px;white-space:normal;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial;display:inline;float:none">the solvent can be in the pore of the structure. I want to study if the effect of the solvent affects the charge distribution is a major way, that is why I was interested in implicit solvent in the first place.</span><span aria-label="" style="box-sizing:inherit;min-height:8px;display:block;color:rgb(29,28,29);font-family:Slack-Lato,Slack-Fractions,appleLogo,sans-serif;font-size:15px;font-style:normal;font-variant-ligatures:common-ligatures;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:left;text-indent:0px;text-transform:none;word-spacing:0px;white-space:normal;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial"></span><div><span style="color:rgb(29,28,29);font-family:Slack-Lato,Slack-Fractions,appleLogo,sans-serif;font-size:15px;font-style:normal;font-variant-ligatures:common-ligatures;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:left;text-indent:0px;text-transform:none;word-spacing:0px;white-space:normal;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial;display:inline;float:none">I have included kpoints Monkhorst 2 2 10 and removed SCCS for now, as well as OT as it clashes with Kpoints.</span></div><div><span style="color:rgb(29,28,29);font-family:Slack-Lato,Slack-Fractions,appleLogo,sans-serif;font-size:15px;font-style:normal;font-variant-ligatures:common-ligatures;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:left;text-indent:0px;text-transform:none;word-spacing:0px;white-space:normal;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial;display:inline;float:none"><br></span></div><div><span style="color:rgb(29,28,29);font-family:Slack-Lato,Slack-Fractions,appleLogo,sans-serif;font-size:15px;font-style:normal;font-variant-ligatures:common-ligatures;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:left;text-indent:0px;text-transform:none;word-spacing:0px;white-space:normal;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial;display:inline;float:none">Now I can report back to You:</span></div><div><span style="color:rgb(29,28,29);font-family:Slack-Lato,Slack-Fractions,appleLogo,sans-serif;font-size:15px;font-style:normal;font-variant-ligatures:common-ligatures;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:left;text-indent:0px;text-transform:none;word-spacing:0px;white-space:normal;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial;display:inline;float:none">I have problems getting the the geometric optimization to work out, even when removing SCCS! I head that implicit solvent helps out with convergence, that is why I thought maybe SCCS will help out to solve 2 problems at the same time. Do You have any advice how to properly converge the structure? I did a preoptimization for the initial structure with a generic forcefield in avogadro, but still my SCF does not converge, wether I try with OT or kpoints or mixing.. I am a bit lost on how to proceed.</span></div><div><span style="color:rgb(29,28,29);font-family:Slack-Lato,Slack-Fractions,appleLogo,sans-serif;font-size:15px;font-style:normal;font-variant-ligatures:common-ligatures;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:left;text-indent:0px;text-transform:none;word-spacing:0px;white-space:normal;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial;display:inline;float:none">Any help is welcome.</span></div><div><span style="color:rgb(29,28,29);font-family:Slack-Lato,Slack-Fractions,appleLogo,sans-serif;font-size:15px;font-style:normal;font-variant-ligatures:common-ligatures;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:left;text-indent:0px;text-transform:none;word-spacing:0px;white-space:normal;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial;display:inline;float:none"><br></span></div><div><span style="color:rgb(29,28,29);font-family:Slack-Lato,Slack-Fractions,appleLogo,sans-serif;font-size:15px;font-style:normal;font-variant-ligatures:common-ligatures;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:left;text-indent:0px;text-transform:none;word-spacing:0px;white-space:normal;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial;display:inline;float:none">Sincerely, </span></div><div><span style="color:rgb(29,28,29);font-family:Slack-Lato,Slack-Fractions,appleLogo,sans-serif;font-size:15px;font-style:normal;font-variant-ligatures:common-ligatures;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:left;text-indent:0px;text-transform:none;word-spacing:0px;white-space:normal;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial;display:inline;float:none">Andreas Doell</span></div><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">Marcella Iannuzzi schrieb am Freitag, 6. Juni 2025 um 10:24:43 UTC+2:<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 Andreas, <div><br></div><div>I see that the cell is very small along z. Where is supposed to be the solvent?</div><div>Anyway, such small cells are in general problematic without kponts.</div><div>Have you tried without SCCS?</div><div>Regards</div><div>Marcella<br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Wednesday, June 4, 2025 at 6:15:47 PM UTC+2 <a rel="nofollow">andreas...@gmail.com</a> 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"><span style="color:rgb(29,28,29);font-family:Slack-Lato,Slack-Fractions,appleLogo,sans-serif;font-size:15px;font-style:normal;font-variant-ligatures:common-ligatures;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:left;text-indent:0px;text-transform:none;word-spacing:0px;white-space:normal;background-color:rgb(248,248,248);text-decoration-style:initial;text-decoration-color:initial;display:inline;float:none">Hello,thank you for your very fast response. I immediately reran my simulations!</span><br style="box-sizing:inherit;color:rgb(29,28,29);font-family:Slack-Lato,Slack-Fractions,appleLogo,sans-serif;font-size:15px;font-style:normal;font-variant-ligatures:common-ligatures;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:left;text-indent:0px;text-transform:none;word-spacing:0px;white-space:normal;background-color:rgb(248,248,248);text-decoration-style:initial;text-decoration-color:initial"><span style="color:rgb(29,28,29);font-family:Slack-Lato,Slack-Fractions,appleLogo,sans-serif;font-size:15px;font-style:normal;font-variant-ligatures:common-ligatures;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:left;text-indent:0px;text-transform:none;word-spacing:0px;white-space:normal;background-color:rgb(248,248,248);text-decoration-style:initial;text-decoration-color:initial;display:inline;float:none">You are right. My cutoff was quite low, because I played around with the parameters when debugging. Same holds true for OT. I reran my calculations with</span><br style="box-sizing:inherit;color:rgb(29,28,29);font-family:Slack-Lato,Slack-Fractions,appleLogo,sans-serif;font-size:15px;font-style:normal;font-variant-ligatures:common-ligatures;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:left;text-indent:0px;text-transform:none;word-spacing:0px;white-space:normal;background-color:rgb(248,248,248);text-decoration-style:initial;text-decoration-color:initial"><span style="color:rgb(29,28,29);font-family:Slack-Lato,Slack-Fractions,appleLogo,sans-serif;font-size:15px;font-style:normal;font-variant-ligatures:common-ligatures;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:left;text-indent:0px;text-transform:none;word-spacing:0px;white-space:normal;background-color:rgb(248,248,248);text-decoration-style:initial;text-decoration-color:initial;display:inline;float:none">- cutoff 400 Ry</span><br style="box-sizing:inherit;color:rgb(29,28,29);font-family:Slack-Lato,Slack-Fractions,appleLogo,sans-serif;font-size:15px;font-style:normal;font-variant-ligatures:common-ligatures;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:left;text-indent:0px;text-transform:none;word-spacing:0px;white-space:normal;background-color:rgb(248,248,248);text-decoration-style:initial;text-decoration-color:initial"><div><span style="color:rgb(29,28,29);font-family:Slack-Lato,Slack-Fractions,appleLogo,sans-serif;font-size:15px;font-style:normal;font-variant-ligatures:common-ligatures;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:left;text-indent:0px;text-transform:none;word-spacing:0px;white-space:normal;background-color:rgb(248,248,248);text-decoration-style:initial;text-decoration-color:initial;display:inline;float:none">-No OT to get mixing, with Max_scf=500 still and outer_scf=50, eps_outer=1.0E-5, eps_eigval 1.E-5Are there any other settings which are not too system specific which need to be adjusted, maybe is the convergence criterion too stringent? I am also currently struggling to converge another, larger system (2 layers of the COF structure attached in my first post, 264 atoms in total) where I have done pre-geometric optimization with known forcefields from MD simulations to obtain a decent initial structure.</span></div><div><span style="color:rgb(29,28,29);font-family:Slack-Lato,Slack-Fractions,appleLogo,sans-serif;font-size:15px;font-style:normal;font-variant-ligatures:common-ligatures;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:left;text-indent:0px;text-transform:none;word-spacing:0px;white-space:normal;background-color:rgb(248,248,248);text-decoration-style:initial;text-decoration-color:initial;display:inline;float:none"><br></span></div><div><span style="color:rgb(29,28,29);font-family:Slack-Lato,Slack-Fractions,appleLogo,sans-serif;font-size:15px;font-style:normal;font-variant-ligatures:common-ligatures;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:left;text-indent:0px;text-transform:none;word-spacing:0px;white-space:normal;background-color:rgb(248,248,248);text-decoration-style:initial;text-decoration-color:initial;display:inline;float:none">I attached the updated files and still obtain the problem mentioned above, my charge runs away (I had to restart my simulation, because I did not achieve convergence but the charge runaway happens way before that)</span></div><div><span style="color:rgb(29,28,29);font-family:Slack-Lato,Slack-Fractions,appleLogo,sans-serif;font-size:15px;font-style:normal;font-variant-ligatures:common-ligatures;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:left;text-indent:0px;text-transform:none;word-spacing:0px;white-space:normal;background-color:rgb(248,248,248);text-decoration-style:initial;text-decoration-color:initial;display:inline;float:none"><br></span></div><div><span style="color:rgb(29,28,29);font-family:Slack-Lato,Slack-Fractions,appleLogo,sans-serif;font-size:15px;font-style:normal;font-variant-ligatures:common-ligatures;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:left;text-indent:0px;text-transform:none;word-spacing:0px;white-space:normal;background-color:rgb(248,248,248);text-decoration-style:initial;text-decoration-color:initial;display:inline;float:none">I hope for any discussion on this matter. </span></div><div><span style="color:rgb(29,28,29);font-family:Slack-Lato,Slack-Fractions,appleLogo,sans-serif;font-size:15px;font-style:normal;font-variant-ligatures:common-ligatures;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:left;text-indent:0px;text-transform:none;word-spacing:0px;white-space:normal;background-color:rgb(248,248,248);text-decoration-style:initial;text-decoration-color:initial;display:inline;float:none">Thank you very much in advance.</span></div><div><span style="color:rgb(29,28,29);font-family:Slack-Lato,Slack-Fractions,appleLogo,sans-serif;font-size:15px;font-style:normal;font-variant-ligatures:common-ligatures;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:left;text-indent:0px;text-transform:none;word-spacing:0px;white-space:normal;background-color:rgb(248,248,248);text-decoration-style:initial;text-decoration-color:initial;display:inline;float:none"><br></span></div><div><span style="color:rgb(29,28,29);font-family:Slack-Lato,Slack-Fractions,appleLogo,sans-serif;font-size:15px;font-style:normal;font-variant-ligatures:common-ligatures;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:left;text-indent:0px;text-transform:none;word-spacing:0px;white-space:normal;background-color:rgb(248,248,248);text-decoration-style:initial;text-decoration-color:initial;display:inline;float:none">Sincerely, </span></div><div><span style="color:rgb(29,28,29);font-family:Slack-Lato,Slack-Fractions,appleLogo,sans-serif;font-size:15px;font-style:normal;font-variant-ligatures:common-ligatures;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:left;text-indent:0px;text-transform:none;word-spacing:0px;white-space:normal;background-color:rgb(248,248,248);text-decoration-style:initial;text-decoration-color:initial;display:inline;float:none">Andreas Doell</span></div><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">Marcella Iannuzzi schrieb am Montag, 2. Juni 2025 um 15:08:20 UTC+2:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Hello Andreas, <div><br></div><div>Are you sure that the problem is SCCS? </div><div>I ask because the DFT settings seem not to be optimal.</div><div>In particular, the PW cutoff is very low, which could explain the incorrect calculation of the electron density and as a consequence of the total charge.</div><div><br></div><div>As side comments, the mixing of the density is not applied when OT is active.</div><div> With OT, it helps running fewer iterations in the inner loop, such that the preconditioner is updated.</div><div><br></div><div>Regards</div><div>Marcella</div><div><br></div><br><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Monday, June 2, 2025 at 2:00:46 PM UTC+2 <a rel="nofollow">andreas...@gmail.com</a> 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"><div>My original message was too large, which is why I attach the output in a seperate file. Due to its size it seems I have to cut it into pieces, so I present the first and last slice of the output where you can observe the charge going from 0.000002 to 73, as well as the "Cholesky decomposition failed. Matrix ill conditioned ?" after which the run fails.</div><div><br></div><div><br></div><div>Thanks You all in advance!</div><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">Andreas Döll schrieb am Montag, 2. Juni 2025 um 13:53:44 UTC+2:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div>Hello cp2k community, </div><div><br></div><div>I want to calculate the RESP charges of a structure respecting periodic boundaries in a solvent of epsilon=8. For that I want to do a geometric optimization using the implicit solvent model. However, after some outer SCF iterations I get the following:<br><br>*** WARNING in qs_sccs.F:458 :: The system (solute) has a non-negligible ***<br> *** charge of +.000002. It is recommended to use non-periodic boundary ***<br> *** conditions (PERIODIC none) combined with an appropriate Poisson ***<br> *** solver (POISSON_SOLVER MT or analytic)</div><div> </div><div>This charge deviation propagates until the end where I have a charge of 73! </div><div>I attached input and output file. I do not understand why suddenly I have a leftover charge, which then goes wild. Is it not possible to use SCCS in periodic systems?</div><div><br></div><div>Cheers, </div><div>Andreas</div><div><br></div><div><br></div></blockquote></div></blockquote></div></blockquote></div></blockquote></div></blockquote></div></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 visit <a href="https://groups.google.com/d/msgid/cp2k/08901909-2cb4-4ad1-9382-0dd016a470dcn%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/08901909-2cb4-4ad1-9382-0dd016a470dcn%40googlegroups.com</a>.<br />