Thanks a lot<br /><br /><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Wednesday, July 16, 2025 at 12:21:27 PM UTC+1 Frederick Stein 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>Dear Sihem,</div><div>I would first try to reduce the mixing by adding</div><div>&MIXING</div><div> # Lower values improve convergence but increase the number of SCF iterations</div><div> # Difficult systems may require even lower values</div><div> ALPHA 0.01</div><div>&END</div><div>to your SCF section. You can also try different mixing schemes (see here: <a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/SCF/MIXING.html" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/SCF/MIXING.html&source=gmail&ust=1752827869382000&usg=AOvVaw3H1yZihKF0s973d6DM4ZNX">https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/SCF/MIXING.html</a> ). Unfortunately, there is no standard recipe with difficult to converge systems.</div><div>HTH,</div><div>Frederick</div><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">Sihem AZIZI schrieb am Mittwoch, 16. Juli 2025 um 12:35:59 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"><font size="3">Dear Johann,</font><div><font size="3"><br></font></div><div><font size="3">Thanks a lot for your response.</font></div><div><font size="3"><span dir="ltr" aria-label="Translated text: I started a new job with the file attached. I paid attention to your comments, but I still get the same warning." style="line-height:36px;background-color:rgb(248,249,250);border:none;padding:2px 0.14em 2px 0px;font-family:inherit;overflow:hidden;width:270px;color:rgb(31,31,31)"><span lang="en">I started a new job with the file attached. I paid attention to your comments, but I still get the same warning.</span></span></font></div><div><font size="3"><font color="#1f1f1f"><span>*** WARNING in qs-scf.F:542 :: SCF run NOT converged ***</span></font></font></div><div><font size="3"><span dir="ltr" aria-label="Translated text: I reduced the number of Ru atoms to reduce the calculation time, and now I don't know whether to stop the calculation or let it continue. Can you tell me what's wrong? Thanks." style="line-height:36px;background-color:rgb(248,249,250);border:none;padding:2px 0.14em 2px 0px;font-family:inherit;overflow:hidden;width:270px;color:rgb(31,31,31)"><span lang="en">I reduced the number of Ru atoms to reduce the calculation time, and now I don't know whether to stop the calculation or let it continue. Can you tell me what's wrong? Thanks.</span></span> ,</font></div><div><font size="3">Sihem<br></font><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Thursday, July 10, 2025 at 5:38:21 PM UTC+1 Johann Pototschnig 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>Your SCF shows convergence, but doesn't reach the threshold. </div><div>It might be sufficient to increase the number of iterations: MAX_SCF 200</div><div><br></div><div>Otherwise you could try different convergence accelerators. </div><div><a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/SCF.html#CP2K_INPUT.FORCE_EVAL.DFT.SCF" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/SCF.html%23CP2K_INPUT.FORCE_EVAL.DFT.SCF&source=gmail&ust=1752827869382000&usg=AOvVaw2wlGRW-6J-xuX191WCR0X1">https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/SCF.html#CP2K_INPUT.FORCE_EVAL.DFT.SCF</a></div><div><br></div><div>For a geometry optimization you should increase the SCF threshold: EPS_SCF 1.0E-6</div><div>otherwise the gradients will be unreliable. </div><div><br></div><div>You have a lot of Ru atoms, but only add 10 orbitals in the Fermi smearing, which might also cause problems in the SCF convergence. </div><div><br></div><div>VdW correction are described in:</div><div><a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/XC/VDW_POTENTIAL.html" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/XC/VDW_POTENTIAL.html&source=gmail&ust=1752827869382000&usg=AOvVaw0VJ7SqexQKuz7hRPhRvzyb">https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/XC/VDW_POTENTIAL.html</a></div><div><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Wednesday, July 9, 2025 at 8:18:18 PM UTC+2 Sihem AZIZI 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"><font size="3">Dear all,</font><div><font size="3"><br></font></div><div><font size="3"><span dir="ltr" aria-label="Translated text: I ran a geometry optimization calculation for a 3-layer Ru slab. The calculation ended with the following warning:" style="line-height:36px;background-color:rgb(248,249,250);border:none;padding:2px 0.14em 2px 0px;font-family:inherit;overflow:hidden;width:270px;color:rgb(31,31,31)"><span lang="en">I ran a geometry optimization calculation for a 3-layer Ru slab. The calculation ended with the following warning</span></span><span style="background-color:rgb(248,249,250);color:rgb(31,31,31);font-family:inherit">:</span></font></div><div><span style="color:rgb(29,34,40);font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"><font size="3"> *** WARNING in qs_scf.F:542 :: SCF run NOT converged ***</font></span></div><div><span style="color:rgb(29,34,40);font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"><font size="3">I have attached the input and the output files.</font></span></div><div><font size="3"><span style="color:rgb(29,34,40);font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">Also, I would like to </span><span style="background-color:rgb(248,249,250);color:rgb(31,31,31);font-family:inherit">know how to add the dispersion and contribution of the VDW forces.</span></font></div><div><font size="3"><span style="background-color:rgb(248,249,250);color:rgb(31,31,31);font-family:inherit">Thanks a lot in advance for your help</span></font></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/7b76cde0-ebf1-4556-bfca-24b7ee220460n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/7b76cde0-ebf1-4556-bfca-24b7ee220460n%40googlegroups.com</a>.<br />