<div dir="ltr"><div>Dear Kristjan</div><div><br></div><div>EPS_FIT is too large. Try 1.0E-6 instead of 1.0E-4. The soft basis set should include at least all exponents smaller than 6.0. Check the hard and soft basis set, e.g. by selecting the PRINT_LEVEL medium which will print the basis set information. In addition reduce EPS_SCHWARZ to 1.0E-12.</div><div><br></div><div>HTH</div><div><br></div><div>Matthias<br></div><br>On Monday, 1 October 2018 20:02:03 UTC+2, Kristjan Eimre wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr">Thanks for the suggestion, Frederick.<div><br></div><div>I exchanged the XC section with the one from `regtest-hybrid-3/H2O-hybrid-<wbr>b3lyp_shortcut.inp`, so</div><div><br></div><div><div style="background-color:rgb(250,250,250);border-color:rgb(187,187,187);border-style:solid;border-width:1px"><code><div><div> &XC</div><div> &XC_FUNCTIONAL B3LYP</div><div> &END XC_FUNCTIONAL</div><div> &HF</div><div> &SCREENING</div><div> EPS_SCHWARZ 1.0E-10</div><div> &END</div><div> &MEMORY</div><div> MAX_MEMORY 5</div><div> &END</div><div> &END</div><div> &END XC</div></div></code></div><br>But unfortunately it's still not converging. I attached the input & output of this run.</div><div><br></div><div>(By the way, I was previously using B3LYP which is also used in the test `regtest-libxc/H2O-hybrid-<wbr>b3lyp_libxc.inp`)<br><br><br>On Monday, October 1, 2018 at 6:46:44 PM UTC+2, Frederick Stein wrote:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><p dir="ltr">Dear Kristjan,</p>
<p dir="ltr">You have to delete the line with the keyword FRACTION in the HF-section. And I would use the B3LYP shortcut. There is an example file in regtest-hybrids-3, I think.</p>
<p dir="ltr">Cheers.<br>
Frederick</p>
<br><div class="gmail_quote"><div dir="ltr">Kristjan Eimre <<a rel="nofollow">kris...@gmail.com</a>> schrieb am Mo., 01.10.2018, 17:41:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Dear CP2K community,<div><br></div><div>I am having trouble converging the SCF of a b3lyp/6-311++G** calculation for a fairly small molecule consisting of C and H.</div><div><br></div><div>Without too much trouble, I was able to converge the b3lyp/6-311++G** for benzene and also b3lyp/6-311G** for my molecule (so without the diffuse basis functions).</div><div><br></div><div>I optimized the geometries also with b3lyp/6-311G**.</div><div><br></div><div>Additionally, for my molecule, I converged blyp/6-311++G**, which I was using as the initial guess to b3lyp calculation.</div><div><br></div><div>I attached one of the inputs scripts that I tried and the corresponding output.</div><div><br></div><div>Here are the different things that I tried:</div><div>* Played with the parameters in QS (most notably EPSFIT, ALPHA0_H)</div><div>* OT with CG minimizer</div><div>* Diagonalization</div><div>* MT poisson solver</div><div>* UKS calculation<br></div><div>* smaller basis set, 6-311+G* (from EMSL)</div><div><br></div><div>But unfortunately everything failed.</div><div><br></div><div>Which knobs should I turn to possibly reach convergence? Any hints are very much appreciated.</div><div><br></div><div>best regards,<br>Kristjan</div></div>
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