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<div id="divtagdefaultwrapper" style="font-size:12pt;color:#000000;background-color:#FFFFFF;font-family:Calibri,Arial,Helvetica,sans-serif;">
<p>Dear Quantum Espresso Users,<br>
</p>
<p><br>
</p>
<p>I am studying the material (Li4Ti5O12) (an anode material for the Lithium ion battery). First of all, the band gap I am calculating is (2.8 eV) as opposed to the reported range from DFT calculations (1.7-2.3 eV). Moreover, I am interested in calculating
the intercalation potential using the formula:<br>
</p>
<p><br>
</p>
<p>V = (E(Li7Ti5O12)-E(Li4Ti5O12)-3Ebcc(Li))/(x F) ; where F is the Faraday constant and x is the number of added moles<br>
</p>
<p><br>
</p>
<p>I think I am using better parameters than what has been reported in the literature. Still, the intercalation potential I am calculating is (1.19)V compared with the reported range in the literature (1.4-1.6) V.<br>
</p>
<p><br>
</p>
<p>I am not sure what else I can change to make the calculation better. I thought of using a Hubbard U but none of the papers report using that. Furthermore, I am using the same cell size and same k-point sampling as used in the literature. <br>
</p>
<p><br>
</p>
<p>Any suggestions or recommendations would be much appreciated<br>
</p>
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<div> </div>
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<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">&control</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black"> calculation='vc-relax'</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black"> restart_mode='from_scratch',</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black"> prefix='Li4_333',</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black"> pseudo_dir = '/usr/local/espresso/espresso-5.0.3/pseudo/',</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black"> outdir='/fs/lustre/osu7838/LiTiO/ecut1'</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black"> tstress=.true.</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black"> tprnfor=.true.</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black"> wf_collect=.true.</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">/</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">&system</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black"> ibrav=0, nat=168, ntyp=3, nbnd=716,</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black"> ecutwfc=60, ecutrho=600,</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black"> occupations='smearing', smearing='gaussian', degauss=0.003,</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">/</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">&electrons</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black"> mixing_beta = 0.3</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">/</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">&ions</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">/</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">&cell</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">/</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">CELL_PARAMETERS {angstrom}</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">8.3595 0.0 0.0</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">0.0 8.3595 0.0</span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">ATOMIC_SPECIES</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">Li 6.941 Li.pbe-s-van_ak.UPF</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">Ti 47.867 Ti.pbe-sp-van_ak.UPF</span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">Li 0 0 0.333333333</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">Li 0 0 0.666666667</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">Li 0 0.5 0.166666667</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">Li 0 0.5 0.5</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">Li 0 0.5 0.833333333</span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">Li 0.25 0.25 0.416666667</span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">Li 0.25 0.75 0.916666667</span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">Li 0.5 0 0.833333333</span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">Li 0.5 0.5 0.333333333</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">Li 0.5 0.5 0.666666667</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">Li 0.75 0.25 0.25</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">Li 0.75 0.25 0.583333333</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">Li 0.75 0.25 0.916666667</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">Li 0.75 0.75 0.083333333</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">Li 0.75 0.75 0.416666667</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">Li 0.75 0.75 0.75</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">O 0.1122 0.1122 0.129266667</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">O 0.1122 0.1122 0.4626</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">O 0.1122 0.1122 0.795933333</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">O 0.1122 0.3878 0.0374</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">O 0.1122 0.3878 0.370733333</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">O 0.1122 0.3878 0.704066667</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">O 0.1122 0.6122 0.295933333</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">O 0.1122 0.6122 0.629266667</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">O 0.1122 0.6122 0.9626</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">O 0.1122 0.8878 0.204066667</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">O 0.1122 0.8878 0.5374</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">O 0.1122 0.8878 0.870733333</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">O 0.1378 0.1378 0.2874</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">O 0.1378 0.1378 0.620733333</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">O 0.1378 0.1378 0.954066667</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">O 0.1378 0.3622 0.2126</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">O 0.1378 0.3622 0.545933333</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">O 0.1378 0.3622 0.879266667</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">O 0.1378 0.6378 0.120733333</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">O 0.1378 0.6378 0.454066667</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">O 0.1378 0.6378 0.7874</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">O 0.1378 0.8622 0.045933333</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">O 0.1378 0.8622 0.379266667</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">O 0.1378 0.8622 0.7126</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">O 0.3622 0.1378 0.2126</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">O 0.3622 0.1378 0.545933333</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">O 0.3622 0.1378 0.879266667</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">O 0.3622 0.3622 0.2874</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">O 0.3622 0.3622 0.620733333</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">O 0.3622 0.3622 0.954066667</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">O 0.3622 0.6378 0.045933333</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">O 0.3622 0.6378 0.379266667</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">O 0.3622 0.6378 0.7126</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">O 0.3622 0.8622 0.120733333</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">O 0.3622 0.8622 0.454066667</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">O 0.3622 0.8622 0.7874</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">O 0.3878 0.1122 0.0374</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">O 0.3878 0.1122 0.370733333</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">O 0.3878 0.1122 0.704066667</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">O 0.3878 0.3878 0.129266667</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">O 0.3878 0.3878 0.4626</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">O 0.3878 0.3878 0.795933333</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">O 0.3878 0.6122 0.204066667</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">O 0.3878 0.6122 0.5374</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">O 0.3878 0.6122 0.870733333</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">O 0.3878 0.8878 0.295933333</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">O 0.3878 0.8878 0.629266667</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">O 0.3878 0.8878 0.9626</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">O 0.6122 0.1122 0.295933333</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">O 0.6122 0.1122 0.629266667</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">O 0.6122 0.1122 0.9626</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">O 0.6122 0.3878 0.204066667</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">O 0.6122 0.3878 0.5374</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">O 0.6122 0.3878 0.870733333</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">O 0.6122 0.6122 0.129266667</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">O 0.6122 0.6122 0.4626</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">O 0.6122 0.6122 0.795933333</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">O 0.6122 0.8878 0.0374</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">O 0.6122 0.8878 0.370733333</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">O 0.6122 0.8878 0.704066667</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">O 0.6378 0.1378 0.120733333</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">O 0.6378 0.1378 0.454066667</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">O 0.6378 0.1378 0.7874</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">O 0.6378 0.3622 0.045933333</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">O 0.6378 0.3622 0.379266667</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">O 0.6378 0.3622 0.7126</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">O 0.6378 0.6378 0.2874</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">O 0.6378 0.6378 0.620733333</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">O 0.6378 0.6378 0.954066667</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">O 0.6378 0.8622 0.2126</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">O 0.6378 0.8622 0.545933333</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">O 0.6378 0.8622 0.879266667</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">O 0.8622 0.1378 0.045933333</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">O 0.8622 0.1378 0.379266667</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">O 0.8622 0.1378 0.7126</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">O 0.8622 0.3622 0.120733333</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">O 0.8622 0.3622 0.454066667</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">O 0.8622 0.3622 0.7874</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">O 0.8622 0.6378 0.2126</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">O 0.8622 0.6378 0.545933333</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">O 0.8622 0.6378 0.879266667</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">O 0.8622 0.8622 0.2874</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">O 0.8622 0.8622 0.620733333</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">O 0.8622 0.8622 0.954066667</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">O 0.8878 0.1122 0.204066667</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">O 0.8878 0.1122 0.5374</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">O 0.8878 0.1122 0.870733333</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">O 0.8878 0.3878 0.295933333</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">O 0.8878 0.3878 0.629266667</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">O 0.8878 0.3878 0.9626</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">O 0.8878 0.6122 0.0374</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">O 0.8878 0.6122 0.370733333</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">O 0.8878 0.6122 0.704066667</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">O 0.8878 0.8878 0.129266667</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">O 0.8878 0.8878 0.4626</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">O 0.8878 0.8878 0.795933333</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">Ti 0.125 0.125 0.208333333</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">Ti 0.125 0.125 0.541666667</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">Ti 0.125 0.125 0.875</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">Li 0.125 0.375 0.291666667</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">Ti 0.125 0.375 0.625</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">Ti 0.125 0.375 0.958333333</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">Ti 0.125 0.625 0.041666667</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">Ti 0.125 0.625 0.375</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">Ti 0.125 0.625 0.708333333</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">Ti 0.125 0.875 0.125</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">Ti 0.125 0.875 0.458333333</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">Li 0.125 0.875 0.791666667</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">Ti 0.375 0.125 0.291666667</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">Ti 0.375 0.125 0.625</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">Ti 0.375 0.125 0.958333333</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">Ti 0.375 0.375 0.208333333</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">Li 0.375 0.375 0.541666667</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">Ti 0.375 0.375 0.875</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">Ti 0.375 0.625 0.125</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">Ti 0.375 0.625 0.458333333</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">Ti 0.375 0.625 0.791666667</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">Li 0.375 0.875 0.041666667</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">Ti 0.375 0.875 0.375</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">Ti 0.375 0.875 0.708333333</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">Ti 0.625 0.125 0.041666667</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">Ti 0.625 0.125 0.375</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">Li 0.625 0.125 0.708333333</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">Ti 0.625 0.375 0.125</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">Ti 0.625 0.375 0.458333333</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">Ti 0.625 0.375 0.791666667</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">Li 0.625 0.625 0.208333333</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">Ti 0.625 0.625 0.541666667</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">Ti 0.625 0.625 0.875</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">Ti 0.625 0.875 0.291666667</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">Ti 0.625 0.875 0.625</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">Ti 0.625 0.875 0.958333333</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">Ti 0.875 0.125 0.125</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">Li 0.875 0.125 0.458333333</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">Ti 0.875 0.125 0.791666667</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">Ti 0.875 0.375 0.041666667</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">Ti 0.875 0.375 0.375</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">Ti 0.875 0.375 0.708333333</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">Ti 0.875 0.625 0.291666667</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">Ti 0.875 0.625 0.625</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">Li 0.875 0.625 0.958333333</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">Ti 0.875 0.875 0.208333333</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">Ti 0.875 0.875 0.541666667</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">Ti 0.875 0.875 0.875</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">K_POINTS {automatic}</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt; font-family:"Courier New"; color:black">3 3 1 0 0 0</span></p>
<p class="MsoNormal"> <br>
</p>
<p class="MsoNormal">+++++++++++++++++++++++++++++++++++++++++++++<br>
</p>
<p class="MsoNormal">Adib Samin<br>
</p>
<p class="MsoNormal">Postdoctoral Researcher<br>
</p>
<p class="MsoNormal">The Ohio State Univsersity<br>
</p>
</div>
</div>
</div>
</div>
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