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<div style="direction: ltr;font-family: Tahoma;color: #000000;font-size: 10pt;">Dear Suza,
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<div>The Hubbard correction to the energy is determined as a function of the occupation of the Hubbard orbitals (such as d for Pb). </div>
<div>How do we find the occupation of these orbitals? </div>
<div>By projecting the Kohn Sham orbitals (KS) on the Hubbard orbitals (d) :</div>
<div> |<d|KS>|^2 * (occ. of |KS>) </div>
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<div>Now perhaps you can answer your own question:</div>
<div>If you have constructed your system with only s and p electrons of Pb (5d in the core )</div>
<div>how would the projection of Kohn Sham solutions of this system on Pb 5d would look like?</div>
<div>Would this projection be what you want to apply U with ?</div>
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<div>Then there is the technical part of where to read the Hubbard orbitals from, if they are not written in pseudo. But there are alternatives for that. I think the other question above is more significant.</div>
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<div>About the two different hubbard U for two different orbitals on the same site question:</div>
<div>We have implemented this recently in the current version of the code, it is still very fresh and we are testing it.</div>
<div>The U+V formalism[1] allows >1 orbital per site to have U correction, and even off-site correction. </div>
<div>It is indeed physically meaningful, and easy to understand from the piecewise linearity picture</div>
<div>(or at least that is how i understand [2] :)</div>
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<div><font size="2">best</font></div>
<div><font size="2">emine kucukbenli, postdoc at theos, epfl, switzerland</font></div>
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<div><font size="2">[1]<span style="text-align: justify; background-color: rgb(255, 255, 255);">V. L. Campo Jr. and M. Cococcioni, "</span><i style="text-align: justify; background-color: rgb(255, 255, 255);">Extended DFT+U+V method with on-site and inter-site
electronic interactions</i><span style="text-align: justify; background-color: rgb(255, 255, 255);">", Journal of Physics: Condensed Matter </span><b style="text-align: justify; background-color: rgb(255, 255, 255);">22</b><span style="text-align: justify; background-color: rgb(255, 255, 255);">,
055602 (2010)</span></font></div>
<div><font size="2">[2]I think Cococcioni's thesis explains this link between piecewise linearity and U very well: </font><span style="font-family: arial, sans-serif; font-size: 14px; line-height: 16px; white-space: nowrap; background-color: rgb(255, 255, 255);">www.sissa.it/cm/</span><b style="font-family: arial, sans-serif; font-size: 14px; line-height: 16px; white-space: nowrap; background-color: rgb(255, 255, 255);">thesis</b><span style="font-family: arial, sans-serif; font-size: 14px; line-height: 16px; white-space: nowrap; background-color: rgb(255, 255, 255);">/2002/</span><b style="font-family: arial, sans-serif; font-size: 14px; line-height: 16px; white-space: nowrap; background-color: rgb(255, 255, 255);">cococcioni</b><span style="font-family: arial, sans-serif; font-size: 14px; line-height: 16px; white-space: nowrap; background-color: rgb(255, 255, 255);">.pdf </span></div>
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