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Dear all;</div>
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I am doing Hubbard calculations on lithium niobate; specifically, I am simulating the Nb antisite (that sits in a Li site) with charge state +5. </div>
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How do we simulate this situation in QE? </div>
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I have set tot_charge=5 and also set the initial occupations of the Nb d orbitals to zero; however after a scf iteration, the antisite Nb d orbitals will gain partial occupations, similar to other Nb atoms. </div>
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So, how can I empty the d orbitals? </div>
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This procedure is what was mentioned in the paper: </div>
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<p style="margin: 0.0px 0.0px 0.0px 0.0px; font: 9.0px Times">PHYSICAL REVIEW MATERIALS 1, 054406 (2017)</p>
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But, I do not understand the underlying physics. When we put a Nb atom in Li site, it should lose 4 electrons and in real world these are shared with oxygens in the lattice. But if we empty the Nb d orbitals initially, is that physical? </div>
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<font face="Times New Roman, Times, serif" size="3">Best regards; </font></p>
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<span style="font-family:"Times New Roman",Times,serif">Mona Asadi Namin</span></p>
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<span style="font-family:"Times New Roman",Times,serif">Graduate student</span></p>
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<span style="font-family:"Times New Roman",Times,serif">Center for simulational physics</span></p>
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<span style="font-family:"Times New Roman",Times,serif">University of Georgia</span></p>
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<span style="color:rgb(0,0,0); font-family:"Times New Roman",Times,serif">E</span><span style="font-family:"Times New Roman",Times,serif">mail:</span><span style="font-family:"Times New Roman",Times,serif; color:rgb(149,79,114)"><a href="mailto:mona.a@uga.edu" style="font-family:"Times New Roman",serif; color:rgb(149,79,114)">mona.a@uga.ed</a>u<a href="mailto:mona.a@uga.edu"></a></span><span style="font-family:"Times New Roman",Times,serif"> </span></p>
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<span style="font-family:"Times New Roman",Times,serif">P</span><span style="font-family:"Times New Roman",Times,serif">hone: +1-215-906-23-92</span><span style="font-family:"Times New Roman",Times,serif"> </span><span style="font-family:"Times New Roman",Times,serif">
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