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<p>Hi,<br>
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<p>For which reason does your band structure look odd? Did you know in advance how it would look like? <span style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 16px; background-color: rgb(255, 255, 255);">Is it metallic, while you expected
a band gap?</span><br>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><b>From:</b> Wien <wien-bounces@zeus.theochem.tuwien.ac.at> on behalf of Anupriya Nyayban <mamaniphy@gmail.com><br>
<b>Sent:</b> Friday, July 16, 2021 1:16 PM<br>
<b>To:</b> wien@zeus.theochem.tuwien.ac.at<br>
<b>Subject:</b> Re: [Wien] Confusion regarding supercell calculation</font>
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<div>Dear experts and users,</div>
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<div>I have run the bandstructure calculation with a total k of 100 for a 2*2*2 supercell with the following steps:</div>
<div>1) created case.klist_band (along ΓXSYΓZURTZ)<br>
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<div>2) x lapw1 -band</div>
<div>3) x lapw2 -band -qtl</div>
<div>4) edited the case.insp with Fermi energy value</div>
<div>5) x spaghetti</div>
<div>After plotting the bandstructure, I have found that there is a overlapping of different states and it looks very odd. Do I miss something or unfolding of the bandstructure could be a solution?</div>
<div>Looking forward to hearing from you.</div>
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<div>With regards</div>
<div>Anupriya Nyayban</div>
<div>Ph.D. Scholar</div>
<div>Department of Physics</div>
<div>NIT Silchar<br>
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