<div dir="ltr"><div class="gmail_default" style="font-size:small">Hi Salome,</div><div class="gmail_default" style="font-size:small"><br></div><div class="gmail_default" style="font-size:small">Sorry, basd copy/paste. Here is a much better email.<br><br>I agree with Matt. Try OT:</div><div class="gmail_default" style="font-size:small"><br> &SCF<br> MAX_SCF 20<br> SCF_GUESS ATOMIC<br> &OT T<br> MINIMIZER CG<br> PRECONDITIONER FULL_ALL<br> &END OT<br> &OUTER_SCF T<br> MAX_SCF 100<br> &END OUTER_SCF<br> &END SCF<br><br>and if you still prefer to use the default solver, use Broyden Mixing instead of P-mixing.<br><br> &SCF<br> SCF_GUESS ATOMIC<br> &MIXING<br> METHOD BROYDEN_MIXING<br> ALPHA 0.4<br> BETA 0.5<br> NBROYDEN 8<br> NMIXING 2<br> &END MIXING<br> &END SCF<br><br>It should be CHARGE 2 and MULTIPLICITY 0.<br><br>Try increasing the CUTOFF to 500 or 600.<br><br>Regards,<br>Pierre<br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, May 14, 2021 at 1:54 PM Pierre-André Cazade <<a href="mailto:pierre.a...@gmail.com">pierre.a...@gmail.com</a>> wrote:<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 dir="ltr"><div class="gmail_default" style="font-size:small">Hi Salome,</div><div class="gmail_default" style="font-size:small"><br></div><div class="gmail_default" style="font-size:small">I agree with Matt. Try OT:</div><div class="gmail_default" style="font-size:small"><br></div><div class="gmail_default" style="font-size:small"><div><br></div></div><div class="gmail_default" style="font-size:small">and if you still prefer to use the default solver, use Broyden Mixing instead of P-mixing.</div><div class="gmail_default" style="font-size:small"><br></div><div class="gmail_default" style="font-size:small"> &SCF<br> SCF_GUESS ATOMIC<br> &MIXING<br> METHOD BROYDEN_MIXING<br> ALPHA 0.4<br> BETA 0.5<br> NBROYDEN 8<br> NMIXING 2<br> &END MIXING<br> &END SCF<br></div><div class="gmail_default" style="font-size:small"><br></div><div class="gmail_default" style="font-size:small">It should be CHARGE 2 and MULTIPLICITY 0.</div><div class="gmail_default" style="font-size:small"><br></div><div class="gmail_default" style="font-size:small"> &SCF<br> MAX_SCF 20<br> SCF_GUESS ATOMIC<br> &OT T<br> MINIMIZER CG<br> PRECONDITIONER FULL_ALL<br> &END OT<br> &OUTER_SCF T<br> MAX_SCF 100<br> &END OUTER_SCF<br> &END SCF<br></div><div class="gmail_default" style="font-size:small"><br></div><div class="gmail_default" style="font-size:small">Try increasing the CUTOFF to 500 or 600.</div><div class="gmail_default" style="font-size:small"><br></div><div class="gmail_default" style="font-size:small">Regards,</div><div class="gmail_default" style="font-size:small">Pierre</div></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, May 14, 2021 at 1:29 PM Matt W <<a href="mailto:mattwa...@gmail.com" target="_blank">mattwa...@gmail.com</a>> wrote:<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>Reduce the ALPHA value in &SCF / &MIXING</div><div><br></div><div><a href="https://manual.cp2k.org/cp2k-8_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/SCF/MIXING.html" target="_blank">https://manual.cp2k.org/cp2k-8_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/SCF/MIXING.html</a><br></div><div><br></div><div>the default is much to large and causes the oscillations.</div><div><br></div>OT is often a faster / more reliable solver for non-metals.<div><br></div><div>Matt<br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Friday, May 14, 2021 at 12:37:44 PM UTC+1 <a href="mailto:salo...@gmail.com" target="_blank">salo...@gmail.com</a> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Hi Pierre, <div><br></div><div>Thank you so much for your answer, </div><div><br></div><div>I have added all your suggestions:</div><div>- I am using DZVP-MOLOPT-SR-GTH for all atoms. </div><div>- I have added CHARGE 0 and MULTIPLICITY 2 ( I am not completely sure about this but I have 55 atoms.).</div><div>- I have expanded the Cutoff as follows:</div><div><p> &MGRID</p>
<p> CUTOFF 400</p>
<p> REL_CUTOFF 60</p>
<p> NGRIDS 5</p>
<p> &END MGRID</p></div><div>I still have the same problem. I am worried because the Convergence of the SCF optimisation up instead of decreasing. </div><div><br></div><div><p> Step Update method Time Convergence Total energy Change</p>
<p> ------------------------------------------------------------------------------</p>
<p> 1 P_Mix/Diag. 0.40E+00 25.1 1.97116897 -352.7972578538 -3.53E+02</p>
<p> 2 P_Mix/Diag. 0.40E+00 22.1 1.15920278 -353.8713026582 -1.07E+00</p>
<p> 3 P_Mix/Diag. 0.40E+00 22.5 0.70468277 -354.5020638040 -6.31E-01</p>
<p> 4 P_Mix/Diag. 0.40E+00 22.5 1.81519648 -354.7042785765 -2.02E-01</p>
<p> 5 P_Mix/Diag. 0.40E+00 22.6 1.40667909 -353.4830224789 1.22E+00</p>
<p> 6 P_Mix/Diag. 0.40E+00 22.6 1.61367789 -352.6169777702 8.66E-01</p>
<p> 7 P_Mix/Diag. 0.40E+00 22.8 9.77791081 -349.7222190083 2.89E+00</p>
<p> 8 P_Mix/Diag. 0.40E+00 22.7 3.04606642 -338.8207963019 1.09E+01</p>
<p> 9 P_Mix/Diag. 0.40E+00 22.9 10.99358257 -288.8580020934 5.00E+01</p>
<p> 10 P_Mix/Diag. 0.40E+00 22.9 5.98455238 -271.1871548265 1.77E+01</p><p>...</p>
And after this remains between 4 and 5 for a long time. </div><div><br></div><div><br></div><div>Thanks, </div><div><br></div><div>Salome<br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Friday, 14 May 2021 at 13:03:25 UTC+2 <a rel="nofollow">pier...@gmail.com</a> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
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<p class="MsoNormal"><span>Hi Salome,<u></u><u></u></span></p>
<p class="MsoNormal"><span><u></u> <u></u></span></p>
<p class="MsoNormal"><span>Two things come to my mind, first you should specify the charge and multiplicity of your system. Then, the cutoff and rel_cutoff might be too small.<u></u><u></u></span></p>
<p class="MsoNormal"><span><u></u> <u></u></span></p>
<p class="MsoNormal"><span>Actually, there’s a third: why mixing MOLOPT and MOLOPT-SR? Just go with the latter, they usually work fine.<u></u><u></u></span></p>
<p class="MsoNormal"><span><u></u> <u></u></span></p>
<p class="MsoNormal"><span>Regards,<u></u><u></u></span></p>
<p class="MsoNormal"><span>Pierre<u></u><u></u></span></p></div></div><div lang="EN-IE"><div>
<p class="MsoNormal"><span><u></u> <u></u></span></p>
<div style="border-right:none;border-bottom:none;border-left:none;border-top:1pt solid rgb(181,196,223);padding:3pt 0cm 0cm">
<p class="MsoNormal" style="margin-bottom:12pt"><b><span style="font-size:12pt;color:black">From:
</span></b><span style="font-size:12pt;color:black"><a rel="nofollow">c...@googlegroups.com</a> <<a rel="nofollow">c...@googlegroups.com</a>> on behalf of <a rel="nofollow">salo...@gmail.com</a> <<a rel="nofollow">salo...@gmail.com</a>><br>
<b>Date: </b>Friday, 14 May 2021 at 11:53<br>
<b>To: </b>cp2k <<a rel="nofollow">c...@googlegroups.com</a>><br>
<b>Subject: </b>[CP2K:15362] Problem converging SCF for a system containing Fe2+<u></u><u></u></span></p>
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<p class="MsoNormal">Dear all, <u></u><u></u></p>
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<p class="MsoNormal"><u></u> <u></u></p>
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<p class="MsoNormal">I am quite new to CP2K and working with transition metals. <u></u><u></u></p>
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<p class="MsoNormal"><u></u> <u></u></p>
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<p class="MsoNormal">I am trying to reproduce some results of an O2 molecule dissociating from an heme group (Fe2+). I am struggling to converge the SCF wavefunction even in a singlepoint calculation and I am not sure what I am doing wrong here. <u></u><u></u></p>
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<p class="MsoNormal"><u></u> <u></u></p>
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<p class="MsoNormal">As an initial guess, I am using PBE with the following combination of basis sets and pseudopotentials: <u></u><u></u></p>
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<p class="MsoNormal">- Fe: BASIS_SET DZVP-MOLOPT-SR-GTH & GTH-PBE-q16. <u></u><u></u></p>
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<p class="MsoNormal">- All the other atoms: DZVP-MOLOPT-GTH with GTH-PBE-q* . <u></u><u></u></p>
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<p class="MsoNormal"><u></u> <u></u></p>
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<p class="MsoNormal">I have attached the input file and the initial geometry.<u></u><u></u></p>
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<p class="MsoNormal"><u></u> <u></u></p>
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<p class="MsoNormal">Can you help me out? <u></u><u></u></p>
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<p class="MsoNormal"><u></u> <u></u></p>
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<p class="MsoNormal">Thank you very much in advance, <u></u><u></u></p>
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<p class="MsoNormal"><u></u> <u></u></p>
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<p class="MsoNormal">Salome<u></u><u></u></p>
</div>
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