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Dear Timrov Lurii;</div>
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Thank you for your help. </div>
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I agree with you and I think it is very important that people provide sufficient information and data for the reader to be able to reproduce their work.</div>
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In this paper, they have substituted one of the Li atoms with a Nb. I applied Hubbard term on the substitutional atom and in another run, I applied Hubbard to other Nb atoms as well. My band structure looks almost identical.</div>
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As you advised, I did another calculation with smaller smearing (please see the attached input). I used ecut=40 and kpoint=222 since my unit cell with 10 atoms was converged with this ecut and kpoint=444. </div>
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When I plot the band structure, I do not get any bands in the gap region. </div>
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Here is what I am thinking: </div>
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Based on Nb electronic configuration: [Kr] 4d4 5s1 and considering the fact that Nb sits in a Li site with a 5+ charge states, I defined tot_charge=+5 to empty the s and d orbitals. </div>
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To make sure this will be the case, I manually set the substitutional Nb occupations to 0. </div>
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However, looking at the output, I see that after a scf iteration, the occupations end up being partial and also will be almost the same for all the Nb atoms, which is not expected since one of them is a substitutional. </div>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> users <users-bounces@lists.quantum-espresso.org> on behalf of Timrov Iurii <iurii.timrov@epfl.ch><br>
<b>Sent:</b> Thursday, August 6, 2020 4:10 AM<br>
<b>To:</b> Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org><br>
<b>Subject:</b> Re: [QE-users] Lithium Niobate Hubbard Calculations</font>
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<p>Drear <span style="font-family:"Times New Roman",Times,serif,serif,"EmojiFont"">
Mona Asadi Namin</span>,</p>
<p><br>
</p>
<p>I had a quick look at your problem. You defined two types of Nb atoms: "Nb1" and "Nb". Then you specified only "<span>Hubbard_U(1)=4</span>", which means that the Hubbard U correction is applied only to "Nb1" and no U correction for "Nb". Is this really
what you want? Why do you define two types of Nb atoms?</p>
<p><br>
</p>
<p><font size="3" face="Times" color="#000000" style="font-family:Times,serif,"EmojiFont""><font face="Times New Roman, Times, serif" color="#201f1e" style="font-family:Times New Roman,Times,serif,serif,"EmojiFont""><span style="font-size:15px">> Also, the
number of orbitals treated with Hubbard term is printed as 3 whereas it should be 4!</span></font></font><br>
</p>
<p><br>
</p>
<p>I do not understand this point. Could you clarify please?</p>
<p><br>
</p>
<p>In your input you have:</p>
<p></p>
<div>> occupations='smearing',<br>
> smearing='mv',<br>
> degauss=0.001,</div>
<p></p>
<p><br>
</p>
<p>The broadening of 0.001 Ry is extremely small, and your k-mesh is 2x2x2 with a shift for 80-atoms supercell. The default value is 0.02 Ry, so I would try that, and then decrease it if necessary.
<br>
</p>
<p><br>
</p>
<p><span style="margin:0px; font-family:Times,serif,"EmojiFont"; 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></span><br>
</p>
<p><br>
</p>
<p>Your calculation is quite delicate, because you are trying to adjust manually the total magnetization and to force some eigenvalues of the occupation matrix to be 0 or 1. Maybe you can contact the corresponding author of this paper and ask for the input.
<br>
</p>
<p>As we can see it is very difficult to reproduce results of some papers. This is why it is very useful and important to provide the source data together with the paper (using some public repositories, as e.g. Materials Cloud Archive:
<a href="https://archive.materialscloud.org/" class="x_OWAAutoLink" id="LPlnk265540">
https://archive.materialscloud.org/</a>) <br>
</p>
<p><br>
</p>
<p>HTH</p>
<p><br>
</p>
<p>Regards,</p>
<p>Iurii<br>
</p>
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<font size="3" face="'Times New Roman', Times, serif" color="808080">--<br>
Dr. Iurii Timrov<br>
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<div id="x_divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><b>From:</b> users <users-bounces@lists.quantum-espresso.org> on behalf of Mona Asadinamin <Mona.a@uga.edu><br>
<b>Sent:</b> Wednesday, August 5, 2020 8:24:47 PM<br>
<b>To:</b> Quantum ESPRESSO users Forum<br>
<b>Subject:</b> [QE-users] Lithium Niobate Hubbard Calculations</font>
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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="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=""><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="x_Apple-converted-space"> </span>=<span class="x_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="x_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="x_Apple-converted-space"> </span>8 <span class="x_Apple-converted-space">
</span>Tr[ns(na)] (up, down, total) = <span class="x_Apple-converted-space"> </span>
4.00000<span class="x_Apple-converted-space"> </span>0.00000<span class="x_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="x_Apple-converted-space"> </span>spin<span class="x_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="x_Apple-converted-space"> </span>eigenvalues:<span class="x_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="x_Apple-converted-space"> </span>0.000<span class="x_Apple-converted-space">
</span>1.000<span class="x_Apple-converted-space"> </span>1.000<span class="x_Apple-converted-space">
</span>1.000<span class="x_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="x_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="x_Apple-converted-space"> </span>1.000<span class="x_Apple-converted-space">
</span>0.000<span class="x_Apple-converted-space"> </span>0.000<span class="x_Apple-converted-space">
</span>0.000<span class="x_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="x_Apple-converted-space"> </span>0.000<span class="x_Apple-converted-space">
</span>0.011<span class="x_Apple-converted-space"> </span>0.235<span class="x_Apple-converted-space">
</span>0.086<span class="x_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="x_Apple-converted-space"> </span>0.000<span class="x_Apple-converted-space">
</span>0.178<span class="x_Apple-converted-space"> </span>0.176<span class="x_Apple-converted-space">
</span>0.637<span class="x_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="x_Apple-converted-space"> </span>0.000<span class="x_Apple-converted-space">
</span>0.018<span class="x_Apple-converted-space"> </span>0.588<span class="x_Apple-converted-space">
</span>0.072<span class="x_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="x_Apple-converted-space"> </span>0.000<span class="x_Apple-converted-space">
</span>0.793<span class="x_Apple-converted-space"> </span>0.001<span class="x_Apple-converted-space">
</span>0.206<span class="x_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="x_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="x_Apple-converted-space"> </span>0.000 -0.000<span class="x_Apple-converted-space">
</span>0.000<span class="x_Apple-converted-space"> </span>0.000<span class="x_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="x_Apple-converted-space"> </span>-0.000<span class="x_Apple-converted-space">
</span>1.000<span class="x_Apple-converted-space"> </span>0.000<span class="x_Apple-converted-space">
</span>0.000<span class="x_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="x_Apple-converted-space"> </span>0.000<span class="x_Apple-converted-space">
</span>0.000<span class="x_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="x_Apple-converted-space"> </span>0.000<span class="x_Apple-converted-space">
</span>0.000 -0.000<span class="x_Apple-converted-space"> </span>1.000<span class="x_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="x_Apple-converted-space"> </span>0.000<span class="x_Apple-converted-space">
</span>0.000 -0.000<span class="x_Apple-converted-space"> </span>0.000<span class="x_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="x_Apple-converted-space"> </span>spin<span class="x_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="x_Apple-converted-space"> </span>eigenvalues:<span class="x_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="x_Apple-converted-space"> </span>0.000<span class="x_Apple-converted-space">
</span>0.000<span class="x_Apple-converted-space"> </span>0.000<span class="x_Apple-converted-space">
</span>0.000<span class="x_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="x_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="x_Apple-converted-space"> </span>1.000<span class="x_Apple-converted-space">
</span>0.000<span class="x_Apple-converted-space"> </span>0.000<span class="x_Apple-converted-space">
</span>0.000<span class="x_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="x_Apple-converted-space"> </span>0.000<span class="x_Apple-converted-space">
</span>1.000<span class="x_Apple-converted-space"> </span>0.000<span class="x_Apple-converted-space">
</span>0.000<span class="x_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="x_Apple-converted-space"> </span>0.000<span class="x_Apple-converted-space">
</span>0.000<span class="x_Apple-converted-space"> </span>1.000<span class="x_Apple-converted-space">
</span>0.000<span class="x_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="x_Apple-converted-space"> </span>0.000<span class="x_Apple-converted-space">
</span>0.000<span class="x_Apple-converted-space"> </span>0.000<span class="x_Apple-converted-space">
</span>1.000<span class="x_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="x_Apple-converted-space"> </span>0.000<span class="x_Apple-converted-space">
</span>0.000<span class="x_Apple-converted-space"> </span>0.000<span class="x_Apple-converted-space">
</span>0.000<span class="x_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="x_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="x_Apple-converted-space"> </span>0.000<span class="x_Apple-converted-space">
</span>0.000<span class="x_Apple-converted-space"> </span>0.000<span class="x_Apple-converted-space">
</span>0.000<span class="x_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="x_Apple-converted-space"> </span>0.000<span class="x_Apple-converted-space">
</span>0.000<span class="x_Apple-converted-space"> </span>0.000<span class="x_Apple-converted-space">
</span>0.000<span class="x_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="x_Apple-converted-space"> </span>0.000<span class="x_Apple-converted-space">
</span>0.000<span class="x_Apple-converted-space"> </span>0.000<span class="x_Apple-converted-space">
</span>0.000<span class="x_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="x_Apple-converted-space"> </span>0.000<span class="x_Apple-converted-space">
</span>0.000<span class="x_Apple-converted-space"> </span>0.000<span class="x_Apple-converted-space">
</span>0.000<span class="x_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="x_Apple-converted-space"> </span>0.000<span class="x_Apple-converted-space">
</span>0.000<span class="x_Apple-converted-space"> </span>0.000<span class="x_Apple-converted-space">
</span>0.000<span class="x_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="x_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="x_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="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="font-size:15px"><br>
</span></font></p>
<p style="margin:0px"><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="x_Apple-converted-space"> </span>=<span class="x_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="x_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="x_Apple-converted-space"> </span>8 <span class="x_Apple-converted-space">
</span>Tr[ns(na)] (up, down, total) = <span class="x_Apple-converted-space"> </span>
3.57808<span class="x_Apple-converted-space"> </span>1.74127<span class="x_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="x_Apple-converted-space"> </span>spin<span class="x_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="x_Apple-converted-space"> </span>eigenvalues:<span class="x_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="x_Apple-converted-space"> </span>0.503<span class="x_Apple-converted-space">
</span>0.503<span class="x_Apple-converted-space"> </span>0.802<span class="x_Apple-converted-space">
</span>0.885<span class="x_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="x_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="x_Apple-converted-space"> </span>0.000<span class="x_Apple-converted-space">
</span>0.000<span class="x_Apple-converted-space"> </span>1.000<span class="x_Apple-converted-space">
</span>0.000<span class="x_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="x_Apple-converted-space"> </span>0.068<span class="x_Apple-converted-space">
</span>0.489<span class="x_Apple-converted-space"> </span>0.000<span class="x_Apple-converted-space">
</span>0.047<span class="x_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="x_Apple-converted-space"> </span>0.489<span class="x_Apple-converted-space">
</span>0.068<span class="x_Apple-converted-space"> </span>0.000<span class="x_Apple-converted-space">
</span>0.397<span class="x_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="x_Apple-converted-space"> </span>0.080<span class="x_Apple-converted-space">
</span>0.364<span class="x_Apple-converted-space"> </span>0.000<span class="x_Apple-converted-space">
</span>0.090<span class="x_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="x_Apple-converted-space"> </span>0.364<span class="x_Apple-converted-space">
</span>0.080<span class="x_Apple-converted-space"> </span>0.000<span class="x_Apple-converted-space">
</span>0.466<span class="x_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="x_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="x_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="x_Apple-converted-space"> </span>-0.000<span class="x_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="x_Apple-converted-space"> </span>-0.000 -0.000<span class="x_Apple-converted-space">
</span>0.673 -0.016<span class="x_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="x_Apple-converted-space"> </span>-0.000 -0.189 -0.016<span class="x_Apple-converted-space">
</span>0.715<span class="x_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="x_Apple-converted-space"> </span>-0.000 -0.016<span class="x_Apple-converted-space">
</span>0.189<span class="x_Apple-converted-space"> </span>0.000<span class="x_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="x_Apple-converted-space"> </span>spin<span class="x_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="x_Apple-converted-space"> </span>eigenvalues:<span class="x_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="x_Apple-converted-space"> </span>0.266<span class="x_Apple-converted-space">
</span>0.266<span class="x_Apple-converted-space"> </span>0.271<span class="x_Apple-converted-space">
</span>0.469<span class="x_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="x_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="x_Apple-converted-space"> </span>0.000<span class="x_Apple-converted-space">
</span>0.000<span class="x_Apple-converted-space"> </span>1.000<span class="x_Apple-converted-space">
</span>0.000<span class="x_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="x_Apple-converted-space"> </span>0.047<span class="x_Apple-converted-space">
</span>0.467<span class="x_Apple-converted-space"> </span>0.000<span class="x_Apple-converted-space">
</span>0.055<span class="x_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="x_Apple-converted-space"> </span>0.467<span class="x_Apple-converted-space">
</span>0.047<span class="x_Apple-converted-space"> </span>0.000<span class="x_Apple-converted-space">
</span>0.432<span class="x_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="x_Apple-converted-space"> </span>0.079<span class="x_Apple-converted-space">
</span>0.408<span class="x_Apple-converted-space"> </span>0.000<span class="x_Apple-converted-space">
</span>0.097<span class="x_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="x_Apple-converted-space"> </span>0.408<span class="x_Apple-converted-space">
</span>0.079<span class="x_Apple-converted-space"> </span>0.000<span class="x_Apple-converted-space">
</span>0.416<span class="x_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="x_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="x_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="x_Apple-converted-space"> </span>-0.000<span class="x_Apple-converted-space">
</span>0.365 -0.000<span class="x_Apple-converted-space"> </span>0.101<span class="x_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="x_Apple-converted-space"> </span>-0.000 -0.000<span class="x_Apple-converted-space">
</span>0.365<span class="x_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="x_Apple-converted-space"> </span>-0.000<span class="x_Apple-converted-space">
</span>0.101<span class="x_Apple-converted-space"> </span>0.011<span class="x_Apple-converted-space">
</span>0.370<span class="x_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="x_Apple-converted-space"> </span>-0.000<span class="x_Apple-converted-space">
</span>0.011 -0.101<span class="x_Apple-converted-space"> </span>0.000<span class="x_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="x_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="x_Apple-converted-space"> </span>5.319347</p>
</span></font>
<p></p>
<p style="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"><br>
</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>
<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"><br>
</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">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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<div style="color:rgb(0,0,0); font-family:"Times New Roman",Times,serif; font-size:12pt; margin:0px">
<div style="margin:0px; font-family:"Times New Roman",Times,serif; font-size:12pt">
<br>
</div>
<div style="margin:0px; font-family:"Times New Roman",Times,serif; font-size:12pt">
I appreciate any comments or suggestions. </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">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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