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<p class="MsoNormal">Dear WIEN2k users<o:p></o:p></p>
<p class="MsoNormal">I am running spin polarized calculation on LuFeO3 structure, with Fe ions having spin up and down in unit cell. I did volume optimization/force minimization, and then I used LDA+U to open the bandgap. It does work fine for spin up when
I plot the density of states, but for spin down, it is conductive. I cannot explain this behavior, and I do not know how to look for the root/s of the problem. Please any comment will be highly appreciated.
<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal"><span style="font-size:10.0pt;color:red">Case.inorb file: (Fe1 is atom 5 and Fe2 is atom 14)<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt;color:red">1 2 0 nmod, natorb, ipr<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt;color:red">PRATT 1.0 BROYD/PRATT, mixing<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt;color:red"> 5 1 2 iatom nlorb, lorb<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt;color:red"> 14 1 2 iatom nlorb, lorb<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt;color:red"> 1 nsic 0..AMF, 1..SIC, 2..HFM<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt;color:red"> 0.367 0.073 U J (Ry) Note: you can also use U_eff = U-J and J=0<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt;color:red"> 0.367 0.073 U J<o:p></o:p></span></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Sincerely<o:p></o:p></p>
<p class="MsoNormal">Ali<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
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