<div dir="ltr"><div>Dear Hongyang,</div><div><br></div><div>O yes. I such cases, if nothing else helped, I applied an extremely high electronic smearing, for example about 5000 K. Once the electronic structure was converged at such a temperature, I restarted from the converged wavefunctions using a lower temperature (smearing). Not too much lower. Then repeat it again setting even a lower temperature. So it is a manually driven simulated annealing - a rather time-consuming procedure requiring several steps. Usually it was not possible to scale down to temperatures close to zero but for the purpose of just obtaining a charge-density difference, this may be an acceptable way.<br></div><div><br></div><div>Best regards</div><div>Martin.<br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">so 4. 12. 2021 o 4:03 <a href="mailto:ma455...@gmail.com">ma455...@gmail.com</a> <<a href="mailto:ma455173220@gmail.com">ma455173220@gmail.com</a>> napísal(a):<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Dear Martin,<div><br></div><div>Thanks for your suggestion.</div><div>But what I want to do here actually is just do a single point non-sc calculation. Because this geometry is extracted from P doped system and I want to calculate the charge density difference so I need to obtain the charge density cube files seperately for both Si and P extracted from P doped Si.</div><div><br></div><div>Best,</div><div>Hongyang<br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">在2021年12月3日星期五 UTC+11 23:32:24<<a href="mailto:konop...@gmail.com" target="_blank">konop...@gmail.com</a>> 写道：<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div>Dear Hongyang,</div><div><br></div><div>One reason of convergence difficulties may be the geometry that is far from a relaxed one. In such cases I try to set a very loose SCF criterion (in the initial stage of the relaxation). After some number of geometry steps, I tighten the SCF criterion. </div><div><br></div><div>Best regards</div><div>Martin.<br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">pi 3. 12. 2021 o 1:25 <a rel="nofollow">ma455...@gmail.com</a> <<a rel="nofollow">ma455...@gmail.com</a>> napísal(a):<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"></blockquote></div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Hi all,<div><br></div><div>I'm new in using CP2K.</div><div>I'm currently calculating pure silicon with one vacancy, but the SCF calcualtion is very hard to converge. Could you please provide me some suggestions on improving this issue?</div><div><br></div><div>Best,</div><div>Hongyang</div> <p></p></blockquote></div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"> -- <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">cp2k+uns...@googlegroups.com</a>.<br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/a2d9af27-175a-48d6-aaec-b63d708992a5n%40googlegroups.com?utm_medium=email&utm_source=footer" rel="nofollow" target="_blank">https://groups.google.com/d/msgid/cp2k/a2d9af27-175a-48d6-aaec-b63d708992a5n%40googlegroups.com</a>.<br> </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" target="_blank">cp2k+unsubscribe@googlegroups.com</a>.<br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/8e5b5892-6a0d-45b9-94ce-c5dd287676ean%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank">https://groups.google.com/d/msgid/cp2k/8e5b5892-6a0d-45b9-94ce-c5dd287676ean%40googlegroups.com</a>.<br> </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 on the web visit <a href="https://groups.google.com/d/msgid/cp2k/CAE0%3D32YtzvUWdkDwgH6Y9_u-qOh9CSgiqa8pJePtW0ux319h-A%40mail.gmail.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/CAE0%3D32YtzvUWdkDwgH6Y9_u-qOh9CSgiqa8pJePtW0ux319h-A%40mail.gmail.com</a>.<br />