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Dear all,</div>
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I am still a begeinner who has used QE for few years. I have read the paper about oxidation state constrained DFT (i.e. oscdft) from this link
<a href="https://pubs.acs.org/doi/10.1021/acs.jctc.9b00281" id="LPlnk" class="OWAAutoLink elementToProof">
Oxidation-State Constrained Density Functional Theory for the Study of Electron-Transfer Reactions | Journal of Chemical Theory and Computation</a>.</div>
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The description and results are quite comfusing to me:</div>
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"First, we performed DFT calculations on the Fe2+(H2O)6 cluster and the Fe3+(H2O)6 cluster as shown in Figure S1. The occupation numbers are shown in Table S1. The target values are therefore 0.94 for the Fe2+ ion and 0.26 for the Fe3+ ion applied to the spin
down 5th occupation number."</div>
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So,</div>
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<div class="elementToProof">How to set Fe2+ and Fe3+ to run pw.x?</div>
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<div class="elementToProof">How to get the occupation numbers and target values from the results?</div>
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Can you provide more detail and workflow of running oscdft?</div>
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Mnay thanks!</div>
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Zicong TAN</div>
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School of Environmental Science & Engineering</div>
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Guangzhou University</div>
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