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<p style="margin-top:0;margin-bottom:0">Hello all,</p>
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<p style="margin-top:0;margin-bottom:0">I'm trying to simulate transition metal dopants in particular charge states. <span style="font-size: 12pt;">I'm more or less familiar with the "tot_charge" tag and how it functions. For these transition metals, it seems
the extra charge I introduce doesn't want to localize on my dopants. I've been looking into using the Hubbard U as a way to coerce this extra electron (or hole in some cases</span><span style="font-size: 12pt;">) to localize on my dopant. I've read up a bit
on the literature about these types of corrections, but I'd like to know:</span></p>
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<p style="margin-top:0;margin-bottom:0">1) Am I on the right track with this line of reasoning? I also take notice of the "starting_charge" tag for pw.x. I haven't tried it out, but is that a viable way of trying to coax the extra charge to stay on the dopant?</p>
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<p style="margin-top:0;margin-bottom:0">2) If Hubbard U really is the way to go, is there a way of tuning the U parameter that doesn't involve supercells? I'm already working with a pretty large cell and I don't have a ton of computational power at my disposal. </p>
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<p style="margin-top:0;margin-bottom:0">I understand this is no trivial task, but if anyone has any insight on how to model a dopant in a particular charge state, I'd be grateful for a nudge in the right direction.</p>
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<p style="margin-top:0;margin-bottom:0">Thank you in advance for any help you might have to offer,</p>
<p style="margin-top:0;margin-bottom:0">Eric Suter</p>
<p style="margin-top:0;margin-bottom:0">Dept. of Physics and Astronomy</p>
<p style="margin-top:0;margin-bottom:0">University of Georgia</p>
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