<div>Dear Augustin and others, <br /></div><div><br /></div><div>I have followed your suggestions and the graphite convergence went wonderfully, and I obtained a good XAS spectra in the end. The calculations and further testing took a while so I am only now getting back to you. I have however stumbled on the same issue when trying to repeat the procedure with a similar system with one additional sodium atom between the graphitic layer. The structure was geometry optimized . well converged, and I am also starting from the well pre-converged GGA wavefunction file, but the SCF with any amout of HFX still won't converge and starts diverging wildly after only a few steps. I have tried calculating with up to EPS_SCHWARZ = 1.0E-10, but it does not improve the situation. I have also tried increasing the cell size, to set the cutoff value up to 6A, but the issue persisted. <br /></div><div><br /></div><div>If you or anyone else has any ideas what else I can try to get the wave function to converge I will be happy for any suggestions you can offer.</div><div>thank you for the time and all the help, <br /></div><div>Ava<br /></div><br /><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Friday, January 12, 2024 at 9:08:29 PM UTC+1 Ava Rajh 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 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 data-email-masked rel="nofollow">augusti...@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></div></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"><div>
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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>
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<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)">
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<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>
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<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)">
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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></div>
<hr style="display:inline-block;width:98%">
<div dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> <a href data-email-masked rel="nofollow">cp...@googlegroups.com</a> <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> on behalf of Ava Rajh <<a href data-email-masked rel="nofollow">ava....@gmail.com</a>><br>
<b>Sent:</b> Friday, January 12, 2024 11:34 AM<br>
<b>To:</b> cp2k <<a href data-email-masked rel="nofollow">cp...@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>
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