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Hi</div>
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You can follow here the chemical expectations concerning the oxidation state of iron and select the corresponding electronic configuration for Fe. Note, this setting concerns only the initial guess. The final (converged) state can be different and can also
depend on the initial guess and the U value chosen.</div>
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Best</div>
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Matthias</div>
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<b>From: </b>cp2k@googlegroups.com <cp2k@googlegroups.com> on behalf of Nihad Baro <nihadbaro@gmail.com><br>
<b>Date: </b>Wednesday, 22 April 2026 at 16:16<br>
<b>To: </b>cp2k <cp2k@googlegroups.com><br>
<b>Subject: </b>[CP2K:22196] DFT+U correction<br>
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<div class="ms-outlook-mobile-reference-message skipProofing">Hi, I'm new to CP2K and I want to use DFT+U i wanted to optimise a MOF structure with 6 Fe atoms in it, and I'm wondering what multiplicity I should assign to the input file.</div>
<div class="ms-outlook-mobile-reference-message skipProofing">Should I leave it 0 or assign another multiplicity with a magnetisation 4.0 for Fe / I'm working on the adsorption studies - i need a DOS and PDOS to check for orbital hybrdi . </div>
<div class="ms-outlook-mobile-reference-message skipProofing">DFT+PBE does not work in my case.</div>
<div class="ms-outlook-mobile-reference-message skipProofing">Thanks in advance.</div>
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