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<p class="MsoNormal"><span lang="EN-US">Hi, all:<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">I have a question about tot_charge flag with DFT+U calculations<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">I would like to calculate d state of transition metal with tot_charge flag.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">I know that tot_charge flag with DFT+U calculations is valid as written in
<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"><http://qe-forge.org/pipermail/pw_forum/2015-August/107486.html><o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">I am wondering if occupation matrices are also valid in tot_charge
<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">flag with DFT+U calculations.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">For example, I obtained the following occupation matrices with a finite tot_charge(+4)<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">The system has 24 atoms and 4 of them are Ni atoms.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">--The final result--<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">atom 1 Tr[ns(na)] (up, down, total) = 4.26150 4.08319 8.34469 <- Ni (+2, d8?)<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"> spin 1<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"> eigenvalues: <o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"> 0.658 0.658 0.981 0.982 0.982<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"> eigenvectors:<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"> 0.000 0.000 0.996 0.003 0.002<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"> 0.588 0.074 0.000 0.291 0.046<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"> 0.074 0.588 0.001 0.046 0.291<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"> 0.038 0.300 0.002 0.089 0.571<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"> 0.300 0.038 0.001 0.571 0.090<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"> occupations:<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"> 0.981 -0.000 -0.000 -0.000 -0.000<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">-0.000 0.768 0.000 -0.000 0.153<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">-0.000 0.000 0.768 0.153 -0.000<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">-0.000 -0.000 0.153 0.873 -0.000<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">-0.000 0.153 -0.000 -0.000 0.873<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"> spin 2<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"> eigenvalues: <o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"> 0.649 0.649 0.923 0.931 0.931<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"> eigenvectors:<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"> 0.000 0.000 1.000 0.000 0.000<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"> 0.649 0.018 0.000 0.078 0.255<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"> 0.018 0.649 0.000 0.255 0.078<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"> 0.009 0.324 0.000 0.510 0.157<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"> 0.324 0.009 0.000 0.157 0.510<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"> occupations:<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"> 0.923 0.000 0.000 0.000 0.000<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"> 0.000 0.743 0.000 0.000 0.133<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"> 0.000 0.000 0.743 0.133 0.000<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"> 0.000 0.000 0.133 0.837 0.000<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"> 0.000 0.133 0.000 0.000 0.837<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">atomic mag. moment = 0.178309<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">I am wondering if it means Ni(+2, d8) or not.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">Best regards<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">Kosuke Nakano<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">Asahi Glass Co., Japan.<o:p></o:p></span></p>
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