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<p class="MsoNormal"><span style="mso-fareast-language:EN-US">Hi Salome,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="mso-fareast-language:EN-US">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.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="mso-fareast-language:EN-US">Actually, there’s a third: why mixing MOLOPT and MOLOPT-SR? Just go with the latter, they usually work fine.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="mso-fareast-language:EN-US">Regards,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-fareast-language:EN-US">Pierre<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
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<p class="MsoNormal" style="margin-bottom:12.0pt"><b><span style="font-size:12.0pt;color:black">From:
</span></b><span style="font-size:12.0pt;color:black">cp...@googlegroups.com <...@googlegroups.com> on behalf of salo...@gmail.com <salome....@gmail.com><br>
<b>Date: </b>Friday, 14 May 2021 at 11:53<br>
<b>To: </b>cp2k <...@googlegroups.com><br>
<b>Subject: </b>[CP2K:15362] Problem converging SCF for a system containing Fe2+<o:p></o:p></span></p>
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<p class="MsoNormal">Dear all, <o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">I am quite new to CP2K and working with transition metals. <o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></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. <o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></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: <o:p></o:p></p>
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<p class="MsoNormal">- Fe: BASIS_SET DZVP-MOLOPT-SR-GTH & GTH-PBE-q16. <o:p></o:p></p>
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<p class="MsoNormal">- All the other atoms: DZVP-MOLOPT-GTH with GTH-PBE-q* . <o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">I have attached the input file and the initial geometry.<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">Can you help me out? <o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">Thank you very much in advance, <o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">Salome<o:p></o:p></p>
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<p class="MsoNormal">-- <br>
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