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<p style="color: rgb(0, 0, 0); font-family: Times; font-size: 9px; margin: 0px;">
<span style="margin: 0px; font-size: 12pt">Dear all;</span></p>
<p style="color: rgb(0, 0, 0); font-family: Times; font-size: 9px; margin: 0px;">
<br>
</p>
<p style="color: rgb(32, 31, 30); font-family: "Times New Roman", Times, serif; font-size: 15px; margin: 0px;">
<font color="#000000" face="Times" size="3">And I am trying to reproduce the results for Nb</font><sub style="color: rgb(0, 0, 0); font-family: Times; font-size: 12pt">Li</sub><span style="margin: 0px; font-family: Times; font-size: 12pt; color: rgb(0, 0, 0)">(SLN)
of this paper:</span></p>
<p style="color: rgb(32, 31, 30); font-family: "Times New Roman", Times, serif; font-size: 15px; margin: 0px;">
<span style="margin: 0px; font-family: Times; font-size: 12pt; color: rgb(0, 0, 0)"><br>
</span></p>
<p style="color: rgb(32, 31, 30); font-family: "Times New Roman", Times, serif; font-size: 15px; margin: 0px;">
<span style="margin: 0px; font-family: Times; font-size: 12pt; color: rgb(0, 0, 0)"><span style="margin: 0px; background-color: rgb(255, 255, 255); display: inline !important">PHYSICAL REVIEW MATERIALS 1, 054406 (2017)</span><br>
</span></p>
<p style="color: rgb(32, 31, 30); font-family: "Times New Roman", Times, serif; font-size: 15px; margin: 0px;">
<span style="margin: 0px; font-family: Times; font-size: 12pt; color: rgb(0, 0, 0)"><span style="margin: 0px; background-color: rgb(255, 255, 255); display: inline !important"><br>
</span></span></p>
<p style="color: rgb(32, 31, 30); font-family: "Times New Roman", Times, serif; font-size: 15px; margin: 0px;">
<span style="margin: 0px; font-family: Times; font-size: 12pt; color: rgb(0, 0, 0)"> </span><font color="#000000" face="Times" size="3"> Although I could calculate the band structure of the plain lithium niobate, I have some difficulties in my </font><font color="#000000" face="Times"><span style="margin: 0px">Hubbard</span></font><font color="#000000" face="Times" size="3"> calculations
and I really appreciate it if you could please guide me through that. </font></p>
<p style="color: rgb(0, 0, 0); font-family: "Times New Roman", Times, serif; font-size: 12pt; margin: 0px;">
<br>
</p>
<p style="color: rgb(32, 31, 30); font-family: "Times New Roman", Times, serif; font-size: 15px; margin: 0px;">
<font color="#000000" face="Times" size="3"><span style="margin: 0px"><br>
</span></font></p>
<p style="color: rgb(32, 31, 30); font-family: "Times New Roman", Times, serif; font-size: 15px; margin: 0px;">
<font color="#000000" face="Times" size="3"><span style="margin: 0px"> Nb sits in Li site with +5 charge, but since Li already has +1, I defined the total charge of the unit cell as +4. I am also setting the occupations of the substitutional Nb manually,
so that I have 4 spin ups and zero spin downs. (<span style="caret-color: rgb(32, 31, 30); color: rgb(32, 31, 30); font-family: Times; font-size: 15px; background-color: rgb(255, 255, 255); display: inline !important">I have attached my input file</span>)</span></font></p>
<p style="margin: 0px;"><font color="#000000" face="Times" size="3"><font color="#201f1e" face="Times New Roman, Times, serif"><span style="font-size: 15px;"> Below, is a section of my output. Although the occupations are set to the manual ones, after a scf
iteration, it changes to incorrect and partial occupations! Also, the number of orbitals treated with Hubbard term is printed as 3 whereas it should be 4!</span></font></font></p>
<p style="margin: 0px;"><font color="#000000" face="Times" size="3"><font color="#201f1e" face="Times New Roman, Times, serif"><span style="font-size: 15px;"><br>
</span></font></font></p>
<p style="margin: 0px;"><font color="#201f1e" face="Times New Roman, Times, serif" size="4"><span style="caret-color: rgb(32, 31, 30);"><b>Output: </b></span></font></p>
<p style="margin: 0px;"><font color="#000000" face="Times" size="3"><font color="#201f1e" face="Times New Roman, Times, serif"><span style="font-size: 15px;"><br>
</span></font></font></p>
<p style="margin: 0px;"><font color="#000000" face="Times" size="3"><font color="#201f1e" face="Times New Roman, Times, serif"><span style="font-size: 14pt;"><b>Before scf: </b></span></font></font></p>
<p style="margin: 0px;"><font color="#000000" face="Times" size="3"><font color="#201f1e" face="Times New Roman, Times, serif"><span style="font-size: 14pt;"><b><br>
</b></span></font></font></p>
<p style="margin: 0px;"><font color="#000000" face="Times" size="3"><font color="#201f1e" face="Times New Roman, Times, serif"><span style="font-size: 15px;"></p>
<p style="margin: 0.0px 0.0px 0.0px 0.0px; font: 13.0px Menlo; color: #000000; background-color: #ffffff">
LDA+U parameters:</p>
<p style="margin: 0.0px 0.0px 0.0px 0.0px; font: 13.0px Menlo; color: #000000; background-color: #ffffff">
U( 1) <span class="Apple-converted-space"> </span>=<span class="Apple-converted-space">
</span>4.00000000</p>
<p style="margin: 0.0px 0.0px 0.0px 0.0px; font: 13.0px Menlo; color: #000000; background-color: #ffffff">
alpha( 1) =<span class="Apple-converted-space"> </span>0.00000000</p>
<p style="margin: 0.0px 0.0px 0.0px 0.0px; font: 13.0px Menlo; color: #000000; background-color: #ffffff">
atom<span class="Apple-converted-space"> </span>8 <span class="Apple-converted-space">
</span>Tr[ns(na)] (up, down, total) = <span class="Apple-converted-space"> </span>
4.00000<span class="Apple-converted-space"> </span>0.00000<span class="Apple-converted-space">
</span>4.00000</p>
<p style="margin: 0.0px 0.0px 0.0px 0.0px; font: 13.0px Menlo; color: #000000; background-color: #ffffff">
<span class="Apple-converted-space"> </span>spin<span class="Apple-converted-space">
</span>1</p>
<p style="margin: 0.0px 0.0px 0.0px 0.0px; font: 13.0px Menlo; color: #000000; background-color: #ffffff">
<span class="Apple-converted-space"> </span>eigenvalues:<span class="Apple-converted-space"> </span></p>
<p style="margin: 0.0px 0.0px 0.0px 0.0px; font: 13.0px Menlo; color: #000000; background-color: #ffffff">
<span class="Apple-converted-space"> </span>0.000<span class="Apple-converted-space">
</span>1.000<span class="Apple-converted-space"> </span>1.000<span class="Apple-converted-space">
</span>1.000<span class="Apple-converted-space"> </span>1.000</p>
<p style="margin: 0.0px 0.0px 0.0px 0.0px; font: 13.0px Menlo; color: #000000; background-color: #ffffff">
<span class="Apple-converted-space"> </span>eigenvectors:</p>
<p style="margin: 0.0px 0.0px 0.0px 0.0px; font: 13.0px Menlo; color: #000000; background-color: #ffffff">
<span class="Apple-converted-space"> </span>1.000<span class="Apple-converted-space">
</span>0.000<span class="Apple-converted-space"> </span>0.000<span class="Apple-converted-space">
</span>0.000<span class="Apple-converted-space"> </span>0.000</p>
<p style="margin: 0.0px 0.0px 0.0px 0.0px; font: 13.0px Menlo; color: #000000; background-color: #ffffff">
<span class="Apple-converted-space"> </span>0.000<span class="Apple-converted-space">
</span>0.011<span class="Apple-converted-space"> </span>0.235<span class="Apple-converted-space">
</span>0.086<span class="Apple-converted-space"> </span>0.669</p>
<p style="margin: 0.0px 0.0px 0.0px 0.0px; font: 13.0px Menlo; color: #000000; background-color: #ffffff">
<span class="Apple-converted-space"> </span>0.000<span class="Apple-converted-space">
</span>0.178<span class="Apple-converted-space"> </span>0.176<span class="Apple-converted-space">
</span>0.637<span class="Apple-converted-space"> </span>0.008</p>
<p style="margin: 0.0px 0.0px 0.0px 0.0px; font: 13.0px Menlo; color: #000000; background-color: #ffffff">
<span class="Apple-converted-space"> </span>0.000<span class="Apple-converted-space">
</span>0.018<span class="Apple-converted-space"> </span>0.588<span class="Apple-converted-space">
</span>0.072<span class="Apple-converted-space"> </span>0.322</p>
<p style="margin: 0.0px 0.0px 0.0px 0.0px; font: 13.0px Menlo; color: #000000; background-color: #ffffff">
<span class="Apple-converted-space"> </span>0.000<span class="Apple-converted-space">
</span>0.793<span class="Apple-converted-space"> </span>0.001<span class="Apple-converted-space">
</span>0.206<span class="Apple-converted-space"> </span>0.001</p>
<p style="margin: 0.0px 0.0px 0.0px 0.0px; font: 13.0px Menlo; color: #000000; background-color: #ffffff">
<span class="Apple-converted-space"> </span>occupations:</p>
<p style="margin: 0.0px 0.0px 0.0px 0.0px; font: 13.0px Menlo; color: #000000; background-color: #ffffff">
<span class="Apple-converted-space"> </span>0.000 -0.000<span class="Apple-converted-space">
</span>0.000<span class="Apple-converted-space"> </span>0.000<span class="Apple-converted-space">
</span>0.000</p>
<p style="margin: 0.0px 0.0px 0.0px 0.0px; font: 13.0px Menlo; color: #000000; background-color: #ffffff">
<span class="Apple-converted-space"> </span>-0.000<span class="Apple-converted-space">
</span>1.000<span class="Apple-converted-space"> </span>0.000<span class="Apple-converted-space">
</span>0.000<span class="Apple-converted-space"> </span>0.000</p>
<p style="margin: 0.0px 0.0px 0.0px 0.0px; font: 13.0px Menlo; color: #000000; background-color: #ffffff">
<span class="Apple-converted-space"> </span>0.000<span class="Apple-converted-space">
</span>0.000<span class="Apple-converted-space"> </span>1.000 -0.000 -0.000</p>
<p style="margin: 0.0px 0.0px 0.0px 0.0px; font: 13.0px Menlo; color: #000000; background-color: #ffffff">
<span class="Apple-converted-space"> </span>0.000<span class="Apple-converted-space">
</span>0.000 -0.000<span class="Apple-converted-space"> </span>1.000<span class="Apple-converted-space">
</span>0.000</p>
<p style="margin: 0.0px 0.0px 0.0px 0.0px; font: 13.0px Menlo; color: #000000; background-color: #ffffff">
<span class="Apple-converted-space"> </span>0.000<span class="Apple-converted-space">
</span>0.000 -0.000<span class="Apple-converted-space"> </span>0.000<span class="Apple-converted-space">
</span>1.000</p>
<p style="margin: 0.0px 0.0px 0.0px 0.0px; font: 13.0px Menlo; color: #000000; background-color: #ffffff">
<span class="Apple-converted-space"> </span>spin<span class="Apple-converted-space">
</span>2</p>
<p style="margin: 0.0px 0.0px 0.0px 0.0px; font: 13.0px Menlo; color: #000000; background-color: #ffffff">
<span class="Apple-converted-space"> </span>eigenvalues:<span class="Apple-converted-space"> </span></p>
<p style="margin: 0.0px 0.0px 0.0px 0.0px; font: 13.0px Menlo; color: #000000; background-color: #ffffff">
<span class="Apple-converted-space"> </span>0.000<span class="Apple-converted-space">
</span>0.000<span class="Apple-converted-space"> </span>0.000<span class="Apple-converted-space">
</span>0.000<span class="Apple-converted-space"> </span>0.000</p>
<p style="margin: 0.0px 0.0px 0.0px 0.0px; font: 13.0px Menlo; color: #000000; background-color: #ffffff">
<span class="Apple-converted-space"> </span>eigenvectors:</p>
<p style="margin: 0.0px 0.0px 0.0px 0.0px; font: 13.0px Menlo; color: #000000; background-color: #ffffff">
<span class="Apple-converted-space"> </span>1.000<span class="Apple-converted-space">
</span>0.000<span class="Apple-converted-space"> </span>0.000<span class="Apple-converted-space">
</span>0.000<span class="Apple-converted-space"> </span>0.000</p>
<p style="margin: 0.0px 0.0px 0.0px 0.0px; font: 13.0px Menlo; color: #000000; background-color: #ffffff">
<span class="Apple-converted-space"> </span>0.000<span class="Apple-converted-space">
</span>1.000<span class="Apple-converted-space"> </span>0.000<span class="Apple-converted-space">
</span>0.000<span class="Apple-converted-space"> </span>0.000</p>
<p style="margin: 0.0px 0.0px 0.0px 0.0px; font: 13.0px Menlo; color: #000000; background-color: #ffffff">
<span class="Apple-converted-space"> </span>0.000<span class="Apple-converted-space">
</span>0.000<span class="Apple-converted-space"> </span>1.000<span class="Apple-converted-space">
</span>0.000<span class="Apple-converted-space"> </span>0.000</p>
<p style="margin: 0.0px 0.0px 0.0px 0.0px; font: 13.0px Menlo; color: #000000; background-color: #ffffff">
<span class="Apple-converted-space"> </span>0.000<span class="Apple-converted-space">
</span>0.000<span class="Apple-converted-space"> </span>0.000<span class="Apple-converted-space">
</span>1.000<span class="Apple-converted-space"> </span>0.000</p>
<p style="margin: 0.0px 0.0px 0.0px 0.0px; font: 13.0px Menlo; color: #000000; background-color: #ffffff">
<span class="Apple-converted-space"> </span>0.000<span class="Apple-converted-space">
</span>0.000<span class="Apple-converted-space"> </span>0.000<span class="Apple-converted-space">
</span>0.000<span class="Apple-converted-space"> </span>1.000</p>
<p style="margin: 0.0px 0.0px 0.0px 0.0px; font: 13.0px Menlo; color: #000000; background-color: #ffffff">
<span class="Apple-converted-space"> </span>occupations:</p>
<p style="margin: 0.0px 0.0px 0.0px 0.0px; font: 13.0px Menlo; color: #000000; background-color: #ffffff">
<span class="Apple-converted-space"> </span>0.000<span class="Apple-converted-space">
</span>0.000<span class="Apple-converted-space"> </span>0.000<span class="Apple-converted-space">
</span>0.000<span class="Apple-converted-space"> </span>0.000</p>
<p style="margin: 0.0px 0.0px 0.0px 0.0px; font: 13.0px Menlo; color: #000000; background-color: #ffffff">
<span class="Apple-converted-space"> </span>0.000<span class="Apple-converted-space">
</span>0.000<span class="Apple-converted-space"> </span>0.000<span class="Apple-converted-space">
</span>0.000<span class="Apple-converted-space"> </span>0.000</p>
<p style="margin: 0.0px 0.0px 0.0px 0.0px; font: 13.0px Menlo; color: #000000; background-color: #ffffff">
<span class="Apple-converted-space"> </span>0.000<span class="Apple-converted-space">
</span>0.000<span class="Apple-converted-space"> </span>0.000<span class="Apple-converted-space">
</span>0.000<span class="Apple-converted-space"> </span>0.000</p>
<p style="margin: 0.0px 0.0px 0.0px 0.0px; font: 13.0px Menlo; color: #000000; background-color: #ffffff">
<span class="Apple-converted-space"> </span>0.000<span class="Apple-converted-space">
</span>0.000<span class="Apple-converted-space"> </span>0.000<span class="Apple-converted-space">
</span>0.000<span class="Apple-converted-space"> </span>0.000</p>
<p style="margin: 0.0px 0.0px 0.0px 0.0px; font: 13.0px Menlo; color: #000000; background-color: #ffffff">
<span class="Apple-converted-space"> </span>0.000<span class="Apple-converted-space">
</span>0.000<span class="Apple-converted-space"> </span>0.000<span class="Apple-converted-space">
</span>0.000<span class="Apple-converted-space"> </span>0.000</p>
<p style="margin: 0.0px 0.0px 0.0px 0.0px; font: 13.0px Menlo; color: #000000; background-color: #ffffff">
atomic mag. moment = <span class="Apple-converted-space"> </span>4.000000</p>
<p style="margin: 0.0px 0.0px 0.0px 0.0px; font: 13.0px Menlo; color: #000000; background-color: #ffffff">
N of occupied +U levels =<span class="Apple-converted-space"> </span>4.000000</p>
<br>
</span></font></font>
<p></p>
<p style="margin: 0px;"><font color="#000000" face="Times" size="3"><font color="#201f1e" face="Times New Roman, Times, serif"><span style="font-size: 15px;"><br>
</span></font></font></p>
<p style="margin: 0px;"><font color="#201f1e" face="Times New Roman, Times, serif"><span style="caret-color: rgb(32, 31, 30); font-size: 14pt;"><b>After scf: </b></span></font></p>
<p style="margin: 0px;"><font color="#201f1e" face="Times New Roman, Times, serif"><span style="caret-color: rgb(32, 31, 30); font-size: 15px;"><br>
</span></font></p>
<p style="margin: 0px;"><font color="#201f1e" face="Times New Roman, Times, serif"><span style="caret-color: rgb(32, 31, 30); font-size: 15px;"></p>
<p style="margin: 0.0px 0.0px 0.0px 0.0px; font: 13.0px Menlo; color: #000000; background-color: #ffffff">
LDA+U parameters:</p>
<p style="margin: 0.0px 0.0px 0.0px 0.0px; font: 13.0px Menlo; color: #000000; background-color: #ffffff">
U( 1) <span class="Apple-converted-space"> </span>=<span class="Apple-converted-space">
</span>4.00000000</p>
<p style="margin: 0.0px 0.0px 0.0px 0.0px; font: 13.0px Menlo; color: #000000; background-color: #ffffff">
alpha( 1) =<span class="Apple-converted-space"> </span>0.00000000</p>
<p style="margin: 0.0px 0.0px 0.0px 0.0px; font: 13.0px Menlo; color: #000000; background-color: #ffffff">
atom<span class="Apple-converted-space"> </span>8 <span class="Apple-converted-space">
</span>Tr[ns(na)] (up, down, total) = <span class="Apple-converted-space"> </span>
3.57808<span class="Apple-converted-space"> </span>1.74127<span class="Apple-converted-space">
</span>5.31935</p>
<p style="margin: 0.0px 0.0px 0.0px 0.0px; font: 13.0px Menlo; color: #000000; background-color: #ffffff">
<span class="Apple-converted-space"> </span>spin<span class="Apple-converted-space">
</span>1</p>
<p style="margin: 0.0px 0.0px 0.0px 0.0px; font: 13.0px Menlo; color: #000000; background-color: #ffffff">
<span class="Apple-converted-space"> </span>eigenvalues:<span class="Apple-converted-space"> </span></p>
<p style="margin: 0.0px 0.0px 0.0px 0.0px; font: 13.0px Menlo; color: #000000; background-color: #ffffff">
<span class="Apple-converted-space"> </span>0.503<span class="Apple-converted-space">
</span>0.503<span class="Apple-converted-space"> </span>0.802<span class="Apple-converted-space">
</span>0.885<span class="Apple-converted-space"> </span>0.885</p>
<p style="margin: 0.0px 0.0px 0.0px 0.0px; font: 13.0px Menlo; color: #000000; background-color: #ffffff">
<span class="Apple-converted-space"> </span>eigenvectors:</p>
<p style="margin: 0.0px 0.0px 0.0px 0.0px; font: 13.0px Menlo; color: #000000; background-color: #ffffff">
<span class="Apple-converted-space"> </span>0.000<span class="Apple-converted-space">
</span>0.000<span class="Apple-converted-space"> </span>1.000<span class="Apple-converted-space">
</span>0.000<span class="Apple-converted-space"> </span>0.000</p>
<p style="margin: 0.0px 0.0px 0.0px 0.0px; font: 13.0px Menlo; color: #000000; background-color: #ffffff">
<span class="Apple-converted-space"> </span>0.068<span class="Apple-converted-space">
</span>0.489<span class="Apple-converted-space"> </span>0.000<span class="Apple-converted-space">
</span>0.047<span class="Apple-converted-space"> </span>0.397</p>
<p style="margin: 0.0px 0.0px 0.0px 0.0px; font: 13.0px Menlo; color: #000000; background-color: #ffffff">
<span class="Apple-converted-space"> </span>0.489<span class="Apple-converted-space">
</span>0.068<span class="Apple-converted-space"> </span>0.000<span class="Apple-converted-space">
</span>0.397<span class="Apple-converted-space"> </span>0.047</p>
<p style="margin: 0.0px 0.0px 0.0px 0.0px; font: 13.0px Menlo; color: #000000; background-color: #ffffff">
<span class="Apple-converted-space"> </span>0.080<span class="Apple-converted-space">
</span>0.364<span class="Apple-converted-space"> </span>0.000<span class="Apple-converted-space">
</span>0.090<span class="Apple-converted-space"> </span>0.466</p>
<p style="margin: 0.0px 0.0px 0.0px 0.0px; font: 13.0px Menlo; color: #000000; background-color: #ffffff">
<span class="Apple-converted-space"> </span>0.364<span class="Apple-converted-space">
</span>0.080<span class="Apple-converted-space"> </span>0.000<span class="Apple-converted-space">
</span>0.466<span class="Apple-converted-space"> </span>0.090</p>
<p style="margin: 0.0px 0.0px 0.0px 0.0px; font: 13.0px Menlo; color: #000000; background-color: #ffffff">
<span class="Apple-converted-space"> </span>occupations:</p>
<p style="margin: 0.0px 0.0px 0.0px 0.0px; font: 13.0px Menlo; color: #000000; background-color: #ffffff">
<span class="Apple-converted-space"> </span>0.802 -0.000 -0.000 -0.000 -0.000</p>
<p style="margin: 0.0px 0.0px 0.0px 0.0px; font: 13.0px Menlo; color: #000000; background-color: #ffffff">
<span class="Apple-converted-space"> </span>-0.000<span class="Apple-converted-space">
</span>0.673 -0.000 -0.189 -0.016</p>
<p style="margin: 0.0px 0.0px 0.0px 0.0px; font: 13.0px Menlo; color: #000000; background-color: #ffffff">
<span class="Apple-converted-space"> </span>-0.000 -0.000<span class="Apple-converted-space">
</span>0.673 -0.016<span class="Apple-converted-space"> </span>0.189</p>
<p style="margin: 0.0px 0.0px 0.0px 0.0px; font: 13.0px Menlo; color: #000000; background-color: #ffffff">
<span class="Apple-converted-space"> </span>-0.000 -0.189 -0.016<span class="Apple-converted-space">
</span>0.715<span class="Apple-converted-space"> </span>0.000</p>
<p style="margin: 0.0px 0.0px 0.0px 0.0px; font: 13.0px Menlo; color: #000000; background-color: #ffffff">
<span class="Apple-converted-space"> </span>-0.000 -0.016<span class="Apple-converted-space">
</span>0.189<span class="Apple-converted-space"> </span>0.000<span class="Apple-converted-space">
</span>0.715</p>
<p style="margin: 0.0px 0.0px 0.0px 0.0px; font: 13.0px Menlo; color: #000000; background-color: #ffffff">
<span class="Apple-converted-space"> </span>spin<span class="Apple-converted-space">
</span>2</p>
<p style="margin: 0.0px 0.0px 0.0px 0.0px; font: 13.0px Menlo; color: #000000; background-color: #ffffff">
<span class="Apple-converted-space"> </span>eigenvalues:<span class="Apple-converted-space"> </span></p>
<p style="margin: 0.0px 0.0px 0.0px 0.0px; font: 13.0px Menlo; color: #000000; background-color: #ffffff">
<span class="Apple-converted-space"> </span>0.266<span class="Apple-converted-space">
</span>0.266<span class="Apple-converted-space"> </span>0.271<span class="Apple-converted-space">
</span>0.469<span class="Apple-converted-space"> </span>0.469</p>
<p style="margin: 0.0px 0.0px 0.0px 0.0px; font: 13.0px Menlo; color: #000000; background-color: #ffffff">
<span class="Apple-converted-space"> </span>eigenvectors:</p>
<p style="margin: 0.0px 0.0px 0.0px 0.0px; font: 13.0px Menlo; color: #000000; background-color: #ffffff">
<span class="Apple-converted-space"> </span>0.000<span class="Apple-converted-space">
</span>0.000<span class="Apple-converted-space"> </span>1.000<span class="Apple-converted-space">
</span>0.000<span class="Apple-converted-space"> </span>0.000</p>
<p style="margin: 0.0px 0.0px 0.0px 0.0px; font: 13.0px Menlo; color: #000000; background-color: #ffffff">
<span class="Apple-converted-space"> </span>0.047<span class="Apple-converted-space">
</span>0.467<span class="Apple-converted-space"> </span>0.000<span class="Apple-converted-space">
</span>0.055<span class="Apple-converted-space"> </span>0.432</p>
<p style="margin: 0.0px 0.0px 0.0px 0.0px; font: 13.0px Menlo; color: #000000; background-color: #ffffff">
<span class="Apple-converted-space"> </span>0.467<span class="Apple-converted-space">
</span>0.047<span class="Apple-converted-space"> </span>0.000<span class="Apple-converted-space">
</span>0.432<span class="Apple-converted-space"> </span>0.055</p>
<p style="margin: 0.0px 0.0px 0.0px 0.0px; font: 13.0px Menlo; color: #000000; background-color: #ffffff">
<span class="Apple-converted-space"> </span>0.079<span class="Apple-converted-space">
</span>0.408<span class="Apple-converted-space"> </span>0.000<span class="Apple-converted-space">
</span>0.097<span class="Apple-converted-space"> </span>0.416</p>
<p style="margin: 0.0px 0.0px 0.0px 0.0px; font: 13.0px Menlo; color: #000000; background-color: #ffffff">
<span class="Apple-converted-space"> </span>0.408<span class="Apple-converted-space">
</span>0.079<span class="Apple-converted-space"> </span>0.000<span class="Apple-converted-space">
</span>0.416<span class="Apple-converted-space"> </span>0.097</p>
<p style="margin: 0.0px 0.0px 0.0px 0.0px; font: 13.0px Menlo; color: #000000; background-color: #ffffff">
<span class="Apple-converted-space"> </span>occupations:</p>
<p style="margin: 0.0px 0.0px 0.0px 0.0px; font: 13.0px Menlo; color: #000000; background-color: #ffffff">
<span class="Apple-converted-space"> </span>0.271 -0.000 -0.000 -0.000 -0.000</p>
<p style="margin: 0.0px 0.0px 0.0px 0.0px; font: 13.0px Menlo; color: #000000; background-color: #ffffff">
<span class="Apple-converted-space"> </span>-0.000<span class="Apple-converted-space">
</span>0.365 -0.000<span class="Apple-converted-space"> </span>0.101<span class="Apple-converted-space">
</span>0.011</p>
<p style="margin: 0.0px 0.0px 0.0px 0.0px; font: 13.0px Menlo; color: #000000; background-color: #ffffff">
<span class="Apple-converted-space"> </span>-0.000 -0.000<span class="Apple-converted-space">
</span>0.365<span class="Apple-converted-space"> </span>0.011 -0.101</p>
<p style="margin: 0.0px 0.0px 0.0px 0.0px; font: 13.0px Menlo; color: #000000; background-color: #ffffff">
<span class="Apple-converted-space"> </span>-0.000<span class="Apple-converted-space">
</span>0.101<span class="Apple-converted-space"> </span>0.011<span class="Apple-converted-space">
</span>0.370<span class="Apple-converted-space"> </span>0.000</p>
<p style="margin: 0.0px 0.0px 0.0px 0.0px; font: 13.0px Menlo; color: #000000; background-color: #ffffff">
<span class="Apple-converted-space"> </span>-0.000<span class="Apple-converted-space">
</span>0.011 -0.101<span class="Apple-converted-space"> </span>0.000<span class="Apple-converted-space">
</span>0.370</p>
<p style="margin: 0.0px 0.0px 0.0px 0.0px; font: 13.0px Menlo; color: #000000; background-color: #ffffff">
atomic mag. moment = <span class="Apple-converted-space"> </span>1.836805</p>
<p style="margin: 0.0px 0.0px 0.0px 0.0px; font: 13.0px Menlo; color: #000000; background-color: #ffffff">
N of occupied +U levels =<span class="Apple-converted-space"> </span>5.319347</p>
</span></font>
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</font></p>
<p style="color: rgb(32, 31, 30); font-family: "Times New Roman", Times, serif; font-size: 15px; margin: 0px;">
<font color="#000000" face="Times" size="3">When I plot the band structure, the overall valence and conduction bands do not look bad (although not similar), and I see three dispersion less bands in the gap! </font></p>
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<font color="#000000" face="Times" size="3">I am very confused. I tried larger U values but it does not help. I also tried scf after doing vc-relax, but I get the same results. I tried larger ecuts and kpoints, but still the same thing happens. </font></p>
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