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Dear all,</div>
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I want to use the methods in PHYSICAL REVIEW B 71, 035105 (2005) and PHYSICAL REVIEW B 84, 115108 (2011) to obtain the U and J in my system. My system is a CsPbCl3 supercell where one singlet Pb(II) atom is replaced by a sextet Mn(II) atom whose five d electrons
are parallel. I need to find the U and J of the Mn atom.</div>
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According to the tutorial (<a href="https://hjkgrp.mit.edu/tutorials/2011-05-31-calculating-hubbard-u/" id="LPlnk824026" class="OWAAutoLink">https://hjkgrp.mit.edu/tutorials/2011-05-31-calculating-hubbard-u/</a>), I need to know the occupation numbers of the
Mn d orbitals. The result of projwfc.x shows two d shells of the Mn atom, one halfly occupied (spin-up: 0.9, 0.9, 0.9, 0.9, 0.9; spin-down 0.1, 0.1, 0.1, 0.1, 0.1) and the other one unoccupied (both spin-up and spin-down: 0.05, 0.05, 0.05, 0.05 ,0.05, the
numbers are only for demonstration). My first question: Should I consider both d shells or only the halfly occupied one for each alpha/beta perturbation? Or does this mean that EACH d shell should have its OWN U and J?</div>
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My second question is on how to obtain the occupation numbers of the first SCF iteration for bare response. As far as I know, pw.x does not export the wavefunctions to pwscf.save until the job is done, so I wonder how to have the unconverged wavefunctions in
the pwscf.save.</div>
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I would appreciate it if anyone helps me with these two questions.</div>
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<span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: black; background-color: white;">Yichi Zhang</span><span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
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The Hong Kong University of Science and Technology</div>
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