<div dir="ltr">Dear <span style="color:rgb(0,0,0);font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif;font-size:16px">Augustin, </span><div><font color="#000000" face="Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif"><span style="font-size:16px"><br></span></font></div><div><font color="#000000" face="Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif"><span style="font-size:16px">Thank you very much for your input. My cell is quite small in z direction, that's why I had to set the </span></font> <span style="color:rgb(0,0,0);font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif;font-size:16px">cutoff radius to 2 (or 1.5). I will try to increase the vertical size of the system and repeat the calculation. </span></div><div><font color="#000000" face="Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif"><span style="font-size:16px">I will also try other performance optimizations you suggested, and change the basis set. </span></font></div><div><font color="#000000" face="Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif"><span style="font-size:16px"><br></span></font></div><div><font color="#000000" face="Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif"><span style="font-size:16px">Thynk you for the suggestions, </span></font></div><div><font color="#000000" face="Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif"><span style="font-size:16px">kind regards, Ava<br></span></font><div><br></div></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">V V pet., 12. jan. 2024 ob 17:33 je oseba Augustin Bussy <<a href="mailto:augustin.bussy@chem.uzh.ch">augustin.bussy@chem.uzh.ch</a>> napisala:<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 class="msg-346414573866842899"> <div dir="ltr"> <div style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)"> Dear Ava,</div> <div style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)"> <br> </div> <div style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)"> you are correct, your issue most likely comes from your Hartree-Fock input. You are using a cutoff radius of 1.5 Ang for the truncated Coulomb potential. This is very small and might lead to inaccuracies in the electronic structure. Typically, calculations are run with a truncation radius of 5-6 Ang. Note that the sphere with the same radius should fit in your simulation cell: you might need to increase the size of the system to fit such a large truncation radius.</div> <div style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)"> <br> </div> <div style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)"> In terms of performance, you are using an extremely tight EPS_PGF_ORB value. This will lead to very slow calculations. The default of 1.0E-5 is usually enough, and 1.0E-6 is already considered very accurate. On the other hand, EPS_SCHWARZ = 1.0E-6 is fairly loose. Using 1.0E-8 might help with numerical stability. If you are going to run a larger system, you will probably need to tweak the HF%MEMORY%MAX_MEMORY value for optimal runtime.</div> <div style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)"> <br> </div> <div style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)"> You can also try to use the more modern ADMM basis set defined in the BASIS_ADMM_UZH data file.<br> </div> <div style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)"> <br> </div> <div style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)"> Best,</div> <div style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)"> Augustin<br> </div> <div id="m_-346414573866842899appendonsend"></div> <hr style="display:inline-block;width:98%"> <div id="m_-346414573866842899divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> <a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a> <<a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a>> on behalf of Ava Rajh <<a href="mailto:ava.rajh@gmail.com" target="_blank">ava.rajh@gmail.com</a>><br> <b>Sent:</b> Friday, January 12, 2024 11:34 AM<br> <b>To:</b> cp2k <<a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a>><br> <b>Subject:</b> [CP2K:19733] Ground state convergance issues</font> <div> </div> </div> <div> <div>Hi all,<br> </div> <div><br> </div> <div>I am trying to compare some ground state XAS and TDDFT XAS for a few systems and it was going great on other systems until I started on a relatively simple graphite cell. <br> </div> <div>I performed cell optimization and used the resulting structure of 64 C atoms for XAS calculation but i am having issues with ground state calculation of a system which would be compatible with further TDDFT,. SCF does not seem to converge and either diverges wildly or oscillates around 0. <br> </div> <div><br> </div> <div>I have included a sample input file, I have tried also with the DIIS OT, denationalization, and with a PBE functional but the issue persist. I am hoping someone might have an idea if I missed something obvious. It seems that the problem might be in the HF part, as the convergence is slightly better if I change the HF fraction, but it ultimately always diverges. <br> </div> <div><br> </div> <div>I would be grateful f anyone has any comments on the issue I am facing and I apologize if I missed something obvious. <br> </div> <div>kind regards, Ava<br> </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/0906e169-784f-4a37-ac57-2f15cca9a67fn%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank"> https://groups.google.com/d/msgid/cp2k/0906e169-784f-4a37-ac57-2f15cca9a67fn%40googlegroups.com</a>.<br> </div> </div> <p></p> -- <br> You received this message because you are subscribed to a topic in the Google Groups "cp2k" group.<br> To unsubscribe from this topic, visit <a href="https://groups.google.com/d/topic/cp2k/_CZw56CpD9E/unsubscribe" target="_blank">https://groups.google.com/d/topic/cp2k/_CZw56CpD9E/unsubscribe</a>.<br> To unsubscribe from this group and all its topics, 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/ZRAP278MB06748614D3FFD615AC508065D36F2%40ZRAP278MB0674.CHEP278.PROD.OUTLOOK.COM?utm_medium=email&utm_source=footer" target="_blank">https://groups.google.com/d/msgid/cp2k/ZRAP278MB06748614D3FFD615AC508065D36F2%40ZRAP278MB0674.CHEP278.PROD.OUTLOOK.COM</a>.<br> </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 on the web visit <a href="https://groups.google.com/d/msgid/cp2k/CADBW8UvH2U_hgCCATTokPLAvwn88uwGnETSrnTmzs3rT%2B7dKFQ%40mail.gmail.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/CADBW8UvH2U_hgCCATTokPLAvwn88uwGnETSrnTmzs3rT%2B7dKFQ%40mail.gmail.com</a>.<br />